D053-0412 Screening compound: N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-chloro-2-(propane-1-sulfonyl)pyrimidine-4-carboxamide

D053-0412 Screening compound: N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-chloro-2-(propane-1-sulfonyl)pyrimidine-4-carboxamide
D053-0412 Screening compound: N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-chloro-2-(propane-1-sulfonyl)pyrimidine-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D053-0412
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-chloro-2-(propane-1-sulfonyl)pyrimidine-4-carboxamide

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

D053-0412

Molecular Formula

C17H19ClN4O4S2 (C17 H19 ClN4 O4 S2)

Compound Name

N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-chloro-2-(propane-1-sulfonyl)pyrimidine-4-carboxamide

IUPAC name

N-(3-carbamoyl-4567-tetrahydro-1-benzothiophen-2-yl)-5-chloro-2-(propane-1-sulfonyl)pyrimidine-4-carboxamide

SMILES

CCCS(c(nc1)nc(C(Nc2c(C(N)=O)c(CCCC3)c3s2)=O)c1Cl)(=O)=O

InChI

InChI=1S/C17H19ClN4O4S2/c1-2-7-28(25,26)17-20-8-10(18)13(21-17)15(24)22-16-12(14(19)23)9-5-3-4-6-11(9)27-16/h8H,2-7H2,1H3,(H2,19,23)(H,22,24)

InChI Key

CDCSSHFNDURGCU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06648548

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

442.95

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.749

Distribution Coefficient, logD

-2.134

Water Solubility, LogSw

-2.98

Polar Surface Area

105.553

Acid Dissociation Constant (pKa)

3.52

Base Dissociation Constant (pKb)

-2.06

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

41.20

D053-0412 in Drug Discovery

Included in Screening Libraries

Targeted Diversity Library (40567 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with D053-0412 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D053-0412?
Check Price and Availability of D053-0412, 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 D053-0412 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D053-0412
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D053-0412
  • 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 D053-0412 available by request