4-[[4-oxo-2-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid

C24H28N4O6S3 — CID 5323246

IUPAC4-[[4-oxo-2-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid
SMILESNS(=O)(=O)c1ccc(CCNC(=O)CSc2nc3ccsc3c(=O)n2CC2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C24H28N4O6S3/c25-37(33,34)18-7-3-15(4-8-18)9-11-26-20(29)14-36-24-27-19-10-12-35-21(19)22(30)28(24)13-16-1-5-17(6-2-16)23(31)32/h3-4,7-8,10,12,16-17H,1-2,5-6,9,11,13-14H2,(H,26,29)(H,31,32)(H2,25,33,34)
InChIKeyGJVOLYVEJKDBDM-UHFFFAOYSA-N
MW564.71 g/mol
LogP2.45
Rot. Bonds10

About 4-[[4-oxo-2-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid

4-[[4-oxo-2-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid (PubChem CID 5323246) has the molecular formula C24H28N4O6S3 and a molecular weight of 564.71 g/mol. Its IUPAC name is 4-[[4-oxo-2-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-oxo-2-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid
PubChem CID5323246
Molecular FormulaC24H28N4O6S3
Molecular Weight564.71 g/mol
Exact Mass564.12
IUPAC Name4-[[4-oxo-2-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid
SMILESNS(=O)(=O)c1ccc(CCNC(=O)CSc2nc3ccsc3c(=O)n2CC2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C24H28N4O6S3/c25-37(33,34)18-7-3-15(4-8-18)9-11-26-20(29)14-36-24-27-19-10-12-35-21(19)22(30)28(24)13-16-1-5-17(6-2-16)23(31)32/h3-4,7-8,10,12,16-17H,1-2,5-6,9,11,13-14H2,(H,26,29)(H,31,32)(H2,25,33,34)
InChIKeyGJVOLYVEJKDBDM-UHFFFAOYSA-N
XLogP2.45
TPSA161.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.71
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[[4-oxo-2-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-cyclopropyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 3566815
4-[[2-[2-[(4-Methylphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid
CID 4184355
6-[2-{[2-({2-[4-(aminosulfonyl)phenyl]ethyl}amino)-2-oxoethyl]thio}-4-oxothieno[3,2-d]pyrimidin-3(4H)-yl]hexanoic acid
CID 5323239
N-{2-[4-(aminosulfonyl)phenyl]ethyl}-4-[4-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)thio]thieno[3,2-d]pyrimidin-3(4H)-yl]butanamide
CID 16193959
5-[2-{[2-({2-[4-(aminosulfonyl)phenyl]ethyl}amino)-2-oxoethyl]thio}-4-oxothieno[3,2-d]pyrimidin-3(4H)-yl]pentanoic acid
CID 16195505
4-{[2-{[2-(4-fluorophenyl)-2-oxoethyl]thio}-4-oxothieno[3,2-d]pyrimidin-3(4H)-yl]methyl}cyclohexanecarboxylic acid
CID 3560088
[2-{[2-({2-[4-(aminosulfonyl)phenyl]ethyl}amino)-2-oxoethyl]thio}-4-oxothieno[3,2-d]pyrimidin-3(4H)-yl]acetic acid
CID 3566810
6-[2-({[(4-Ethylphenyl)carbamoyl]methyl}sulfanyl)-4-oxo-3H,4H-thieno[3,2-D]pyrimidin-3-YL]hexanoic acid
CID 4177007
N-{2-[4-(aminosulfonyl)phenyl]ethyl}-2-[(3-sec-butyl-4-oxo-3,4-dihydrothieno[3,2-d]pyrimidin-2-yl)thio]acetamide
CID 4997267
N-{2-[4-(aminosulfonyl)phenyl]ethyl}-4-[2-{[2-(butylamino)-2-oxoethyl]thio}-4-oxothieno[3,2-d]pyrimidin-3(4H)-yl]butanamide
CID 16194162
N-{2-[4-(aminosulfonyl)phenyl]ethyl}-4-[2-{[2-(diethylamino)-2-oxoethyl]thio}-4-oxothieno[3,2-d]pyrimidin-3(4H)-yl]butanamide
CID 16194163
4-({2-[({[2-(4-Chlorophenyl)ethyl]carbamoyl}methyl)sulfanyl]-4-oxo-3H,4H-thieno[3,2-D]pyrimidin-3-YL}methyl)cyclohexane-1-carboxylic acid
CID 20917947

Frequently Asked Questions

What is the IUPAC name of 4-[[4-oxo-2-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[4-oxo-2-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid (CID 5323246) is 4-[[4-oxo-2-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[4-oxo-2-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[4-oxo-2-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid is NS(=O)(=O)c1ccc(CCNC(=O)CSc2nc3ccsc3c(=O)n2CC2CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 4-[[4-oxo-2-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is GJVOLYVEJKDBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O6S3/c25-37(33,34)18-7-3-15(4-8-18)9-11-26-20(29)14-36-24-27-19-10-12-35-21(19)22(30)28(24)13-16-1-5-17(6-2-16)23(31)32/h3-4,7-8,10,12,16-17H,1-2,5-6,9,11,13-14H2,(H,26,29)(H,31,32)(H2,25,33,34).
What are the key properties of 4-[[4-oxo-2-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid?
4-[[4-oxo-2-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 564.71 g/mol, XLogP of 2.45, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-oxo-2-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 5323246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).