G071-0497 Screening compound: N~1~-(4-isopropylphenyl)-2-[(6-methyl-5,5-dioxo-5,6-dihydro-5lambda~6~-pyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl]acetamide

G071-0497 Screening compound: N~1~-(4-isopropylphenyl)-2-[(6-methyl-5,5-dioxo-5,6-dihydro-5lambda~6~-pyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl]acetamide
G071-0497 Screening compound: N~1~-(4-isopropylphenyl)-2-[(6-methyl-5,5-dioxo-5,6-dihydro-5lambda~6~-pyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound G071-0497
N~1~-(4-isopropylphenyl)-2-[(6-methyl-5,5-dioxo-5,6-dihydro-5lambda~6~-pyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl]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

G071-0497

Molecular Formula

C22H22N4O3S2 (C22 H22 N4 O3 S2)

Compound Name

N~1~-(4-isopropylphenyl)-2-[(6-methyl-5,5-dioxo-5,6-dihydro-5lambda~6~-pyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl]acetamide

IUPAC name

2-({9-methyl-88-dioxo-8lambda6-thia-359-triazatricyclo[8.4.0.0^{27}]tetradeca-1(14)2(7)351012-hexaen-4-yl}sulfanyl)-N-[4-(propan-2-yl)phenyl]acetamide

SMILES

CC(C)c(cc1)ccc1NC(CSc(nc1)nc(-c(cccc2)c2N2C)c1S2(=O)=O)=O

InChI

InChI=1S/C22H22N4O3S2/c1-14(2)15-8-10-16(11-9-15)24-20(27)13-30-22-23-12-19-21(25-22)17-6-4-5-7-18(17)26(3)31(19,28)29/h4-12,14H,13H2,1-3H3,(H,24,27)

InChI Key

IZKUAFHNJJWCIK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14979293

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

454.57

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.553

Distribution Coefficient, logD

4.553

Water Solubility, LogSw

-4.28

Polar Surface Area

73.593

Acid Dissociation Constant (pKa)

12.70

Base Dissociation Constant (pKb)

1.80

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.70

G071-0497 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

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

ChemoGenomic Annotated Library for Phenotypic Screening (89798 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 G071-0497 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound G071-0497?
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What is the minimum amount of G071-0497 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for G071-0497
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for G071-0497
  • 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 G071-0497 available by request