3030-5160 Screening compound: 2-(4-bromophenyl)-7-(tert-butyl)-2,3,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-4(1H)-one

3030-5160 Screening compound: 2-(4-bromophenyl)-7-(tert-butyl)-2,3,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-4(1H)-one
3030-5160 Screening compound: 2-(4-bromophenyl)-7-(tert-butyl)-2,3,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-4(1H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 3030-5160
2-(4-bromophenyl)-7-(tert-butyl)-2,3,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-4(1H)-one

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

3030-5160

Molecular Formula

C20H23BrN2OS (C20 H23 BrN2 OS)

Compound Name

2-(4-bromophenyl)-7-(tert-butyl)-2,3,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-4(1H)-one

IUPAC name

5-(4-bromophenyl)-11-tert-butyl-8-thia-46-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)-dien-3-one

SMILES

CC(C)(C)C(CC1)Cc2c1c(C(NC(c(cc1)ccc1Br)N1)=O)c1s2

InChI

InChI=1S/C20H23BrN2OS/c1-20(2,3)12-6-9-14-15(10-12)25-19-16(14)18(24)22-17(23-19)11-4-7-13(21)8-5-11/h4-5,7-8,12,17,23H,6,9-10H2,1-3H3,(H,22,24)

InChI Key

XLYPUQFFIYCJCF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01817266

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

419.39

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

5.629

Distribution Coefficient, logD

5.629

Water Solubility, LogSw

-5.58

Polar Surface Area

36.200

Acid Dissociation Constant (pKa)

11.70

Base Dissociation Constant (pKb)

-4.96

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

45.00

3030-5160 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with 3030-5160 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3030-5160?
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What is the minimum amount of 3030-5160 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3030-5160
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3030-5160
  • 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 3030-5160 available by request