C258-0697 Screening compound: N~1~-(sec-butyl)-2-[3-(4-chlorophenyl)-2,4-dioxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-1(2H)-yl]acetamide

C258-0697 Screening compound: N~1~-(sec-butyl)-2-[3-(4-chlorophenyl)-2,4-dioxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-1(2H)-yl]acetamide
C258-0697 Screening compound: N~1~-(sec-butyl)-2-[3-(4-chlorophenyl)-2,4-dioxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-1(2H)-yl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C258-0697
N~1~-(sec-butyl)-2-[3-(4-chlorophenyl)-2,4-dioxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-1(2H)-yl]acetamide

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

C258-0697

Molecular Formula

C22H24ClN3O3S (C22 H24 ClN3 O3 S)

Compound Name

N~1~-(sec-butyl)-2-[3-(4-chlorophenyl)-2,4-dioxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-1(2H)-yl]acetamide

IUPAC name

N-(butan-2-yl)-2-[4-(4-chlorophenyl)-35-dioxo-8-thia-46-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)-dien-6-yl]acetamide

SMILES

CCC(C)NC(CN(c(sc1c2CCCC1)c2C(N1c(cc2)ccc2Cl)=O)C1=O)=O

InChI

InChI=1S/C22H24ClN3O3S/c1-3-13(2)24-18(27)12-25-21-19(16-6-4-5-7-17(16)30-21)20(28)26(22(25)29)15-10-8-14(23)9-11-15/h8-11,13H,3-7,12H2,1-2H3,(H,24,27)/t13-/m0/s1

InChI Key

CWZZEVUFJNDCNL-ZDUSSCGKSA-N

MDL Number (MFCD)

MFCD14736966

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

445.97

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.108

Distribution Coefficient, logD

4.108

Water Solubility, LogSw

-4.82

Polar Surface Area

55.212

Acid Dissociation Constant (pKa)

16.24

Base Dissociation Constant (pKb)

2.15

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

40.90

C258-0697 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with C258-0697 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C258-0697?
Check Price and Availability of C258-0697, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of C258-0697 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C258-0697
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C258-0697
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of C258-0697 available by request