4-[2-[4-[[2-[2-[3-[2-carboxypropan-2-yl(ethyl)sulfamoyl]phenyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid

C38H40N2O8S2 — CID 146811266

IUPAC4-[2-[4-[[2-[2-[3-[2-carboxypropan-2-yl(ethyl)sulfamoyl]phenyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid
SMILESCCN(C(C)(C)C(=O)O)S(=O)(=O)c1cccc(C(=O)Cc2sc3c(c2C(=O)Nc2ccc(CCc4ccc(C(=O)O)cc4)cc2)CCCC3)c1
InChIInChI=1S/C38H40N2O8S2/c1-4-40(38(2,3)37(45)46)50(47,48)29-9-7-8-27(22-29)31(41)23-33-34(30-10-5-6-11-32(30)49-33)35(42)39-28-20-16-25(17-21-28)13-12-24-14-18-26(19-15-24)36(43)44/h7-9,14-22H,4-6,10-13,23H2,1-3H3,(H,39,42)(H,43,44)(H,45,46)
InChIKeySACMEHRUJADBHE-UHFFFAOYSA-N
MW716.88 g/mol
LogP6.66
Rot. Bonds14

About 4-[2-[4-[[2-[2-[3-[2-carboxypropan-2-yl(ethyl)sulfamoyl]phenyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid

4-[2-[4-[[2-[2-[3-[2-carboxypropan-2-yl(ethyl)sulfamoyl]phenyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid (PubChem CID 146811266) has the molecular formula C38H40N2O8S2 and a molecular weight of 716.88 g/mol. Its IUPAC name is 4-[2-[4-[[2-[2-[3-[2-carboxypropan-2-yl(ethyl)sulfamoyl]phenyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[4-[[2-[2-[3-[2-carboxypropan-2-yl(ethyl)sulfamoyl]phenyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid
PubChem CID146811266
Molecular FormulaC38H40N2O8S2
Molecular Weight716.88 g/mol
Exact Mass716.22
IUPAC Name4-[2-[4-[[2-[2-[3-[2-carboxypropan-2-yl(ethyl)sulfamoyl]phenyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid
SMILESCCN(C(C)(C)C(=O)O)S(=O)(=O)c1cccc(C(=O)Cc2sc3c(c2C(=O)Nc2ccc(CCc4ccc(C(=O)O)cc4)cc2)CCCC3)c1
InChIInChI=1S/C38H40N2O8S2/c1-4-40(38(2,3)37(45)46)50(47,48)29-9-7-8-27(22-29)31(41)23-33-34(30-10-5-6-11-32(30)49-33)35(42)39-28-20-16-25(17-21-28)13-12-24-14-18-26(19-15-24)36(43)44/h7-9,14-22H,4-6,10-13,23H2,1-3H3,(H,39,42)(H,43,44)(H,45,46)
InChIKeySACMEHRUJADBHE-UHFFFAOYSA-N
XLogP6.66
TPSA158.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.88
LogP ≤ 56.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[2-[4-[[2-[2-[3-[2-carboxypropan-2-yl(ethyl)sulfamoyl]phenyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[2-[2-[3-[2-carboxypropan-2-yl(ethyl)sulfamoyl]phenyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[4-[[2-[2-[3-[2-carboxypropan-2-yl(ethyl)sulfamoyl]phenyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid (CID 146811266) is 4-[2-[4-[[2-[2-[3-[2-carboxypropan-2-yl(ethyl)sulfamoyl]phenyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[4-[[2-[2-[3-[2-carboxypropan-2-yl(ethyl)sulfamoyl]phenyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[4-[[2-[2-[3-[2-carboxypropan-2-yl(ethyl)sulfamoyl]phenyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid is CCN(C(C)(C)C(=O)O)S(=O)(=O)c1cccc(C(=O)Cc2sc3c(c2C(=O)Nc2ccc(CCc4ccc(C(=O)O)cc4)cc2)CCCC3)c1.
What is the InChIKey of 4-[2-[4-[[2-[2-[3-[2-carboxypropan-2-yl(ethyl)sulfamoyl]phenyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid?
The InChIKey is SACMEHRUJADBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N2O8S2/c1-4-40(38(2,3)37(45)46)50(47,48)29-9-7-8-27(22-29)31(41)23-33-34(30-10-5-6-11-32(30)49-33)35(42)39-28-20-16-25(17-21-28)13-12-24-14-18-26(19-15-24)36(43)44/h7-9,14-22H,4-6,10-13,23H2,1-3H3,(H,39,42)(H,43,44)(H,45,46).
What are the key properties of 4-[2-[4-[[2-[2-[3-[2-carboxypropan-2-yl(ethyl)sulfamoyl]phenyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid?
4-[2-[4-[[2-[2-[3-[2-carboxypropan-2-yl(ethyl)sulfamoyl]phenyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid has a molecular weight of 716.88 g/mol, XLogP of 6.66, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[[2-[2-[3-[2-carboxypropan-2-yl(ethyl)sulfamoyl]phenyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid is sourced from PubChem (CID 146811266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).