4-[2-[4-[[2-[[3-[1-(4-carboxyanilino)ethylsulfonyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid

C40H37N3O8S2 — CID 54588580

About 4-[2-[4-[[2-[[3-[1-(4-carboxyanilino)ethylsulfonyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid

4-[2-[4-[[2-[[3-[1-(4-carboxyanilino)ethylsulfonyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid (PubChem CID 54588580) has the molecular formula C40H37N3O8S2 and a molecular weight of 751.88 g/mol. Its IUPAC name is 4-[2-[4-[[2-[[3-[1-(4-carboxyanilino)ethylsulfonyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[4-[[2-[[3-[1-(4-carboxyanilino)ethylsulfonyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid
• PubChem CID: 54588580
• Molecular Formula: C40H37N3O8S2
• Molecular Weight: 751.88 g/mol
• Exact Mass: 751.20
• IUPAC Name: 4-[2-[4-[[2-[[3-[1-(4-carboxyanilino)ethylsulfonyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid
• SMILES: CC(Nc1ccc(C(=O)O)cc1)S(=O)(=O)c1cccc(C(=O)Nc2sc3c(c2C(=O)Nc2ccc(CCc4ccc(C(=O)O)cc4)cc2)CCCC3)c1
• InChI: InChI=1S/C40H37N3O8S2/c1-24(41-30-21-17-28(18-22-30)40(48)49)53(50,51)32-6-4-5-29(23-32)36(44)43-38-35(33-7-2-3-8-34(33)52-38)37(45)42-31-19-13-26(14-20-31)10-9-25-11-15-27(16-12-25)39(46)47/h4-6,11-24,41H,2-3,7-10H2,1H3,(H,42,45)(H,43,44)(H,46,47)(H,48,49)
• InChIKey: CXERTWSPTKYILH-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 178.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.88
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[2-[[3-[1-(4-carboxyanilino)ethylsulfonyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid?

The IUPAC name of 4-[2-[4-[[2-[[3-[1-(4-carboxyanilino)ethylsulfonyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid (CID 54588580) is 4-[2-[4-[[2-[[3-[1-(4-carboxyanilino)ethylsulfonyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid.

What is the SMILES notation for 4-[2-[4-[[2-[[3-[1-(4-carboxyanilino)ethylsulfonyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid?

The canonical SMILES for 4-[2-[4-[[2-[[3-[1-(4-carboxyanilino)ethylsulfonyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid is CC(Nc1ccc(C(=O)O)cc1)S(=O)(=O)c1cccc(C(=O)Nc2sc3c(c2C(=O)Nc2ccc(CCc4ccc(C(=O)O)cc4)cc2)CCCC3)c1.

What is the InChIKey of 4-[2-[4-[[2-[[3-[1-(4-carboxyanilino)ethylsulfonyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid?

The InChIKey is CXERTWSPTKYILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37N3O8S2/c1-24(41-30-21-17-28(18-22-30)40(48)49)53(50,51)32-6-4-5-29(23-32)36(44)43-38-35(33-7-2-3-8-34(33)52-38)37(45)42-31-19-13-26(14-20-31)10-9-25-11-15-27(16-12-25)39(46)47/h4-6,11-24,41H,2-3,7-10H2,1H3,(H,42,45)(H,43,44)(H,46,47)(H,48,49).

What are the key properties of 4-[2-[4-[[2-[[3-[1-(4-carboxyanilino)ethylsulfonyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid?

4-[2-[4-[[2-[[3-[1-(4-carboxyanilino)ethylsulfonyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid has a molecular weight of 751.88 g/mol, XLogP of 7.54, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[[2-[[3-[1-(4-carboxyanilino)ethylsulfonyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid is sourced from PubChem (CID 54588580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).