D364-2405 Screening compound: 6-hydroxy-3-methyl-2-sulfanylidene-5-[2-(thiophen-2-yl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1,2,3,4-tetrahydropyrimidin-4-one

D364-2405 Screening compound: 6-hydroxy-3-methyl-2-sulfanylidene-5-[2-(thiophen-2-yl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1,2,3,4-tetrahydropyrimidin-4-one
D364-2405 Screening compound: 6-hydroxy-3-methyl-2-sulfanylidene-5-[2-(thiophen-2-yl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1,2,3,4-tetrahydropyrimidin-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound D364-2405
6-hydroxy-3-methyl-2-sulfanylidene-5-[2-(thiophen-2-yl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1,2,3,4-tetrahydropyrimidin-4-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

D364-2405

Molecular Formula

C18H15N3O2S3 (C18 H15 N3 O2 S3)

Compound Name

6-hydroxy-3-methyl-2-sulfanylidene-5-[2-(thiophen-2-yl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1,2,3,4-tetrahydropyrimidin-4-one

IUPAC name

6-hydroxy-3-methyl-2-sulfanylidene-5-[2-(thiophen-2-yl)-23-dihydro-15-benzothiazepin-4-yl]-1234-tetrahydropyrimidin-4-one

SMILES

CN(C(C(C(C1)=Nc(cccc2)c2SC1c1cccs1)=C(N1)O)=O)C1=S

InChI

InChI=1S/C18H15N3O2S3/c1-21-17(23)15(16(22)20-18(21)24)11-9-14(13-7-4-8-25-13)26-12-6-3-2-5-10(12)19-11/h2-8,14,22H,9H2,1H3,(H,20,24)/t14-/m0/s1

InChI Key

CGHKAHQOGWTNSY-AWEZNQCLSA-N

MDL Number (MFCD)

MFCD14825408

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

401.53

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.522

Distribution Coefficient, logD

-2.600

Water Solubility, LogSw

-2.73

Polar Surface Area

53.164

Acid Dissociation Constant (pKa)

2.28

Base Dissociation Constant (pKb)

-5.88

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

16.70

D364-2405 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with D364-2405 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D364-2405?
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What is the minimum amount of D364-2405 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D364-2405
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D364-2405
  • 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 D364-2405 available by request