2-[4-[4-[[5-(1-chloroethenyl)-4-methoxy-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]-N-sulfinoanilino]-3-methylbutanoic acid

C30H29ClN2O7S — CID 91552529

About 2-[4-[4-[[5-(1-chloroethenyl)-4-methoxy-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]-N-sulfinoanilino]-3-methylbutanoic acid

2-[4-[4-[[5-(1-chloroethenyl)-4-methoxy-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]-N-sulfinoanilino]-3-methylbutanoic acid (PubChem CID 91552529) has the molecular formula C30H29ClN2O7S and a molecular weight of 597.09 g/mol. Its IUPAC name is 2-[4-[4-[[5-(1-chloroethenyl)-4-methoxy-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]-N-sulfinoanilino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[4-[4-[[5-(1-chloroethenyl)-4-methoxy-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]-N-sulfinoanilino]-3-methylbutanoic acid
• PubChem CID: 91552529
• Molecular Formula: C30H29ClN2O7S
• Molecular Weight: 597.09 g/mol
• Exact Mass: 596.14
• IUPAC Name: 2-[4-[4-[[5-(1-chloroethenyl)-4-methoxy-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]-N-sulfinoanilino]-3-methylbutanoic acid
• SMILES: C=C(Cl)c1ccc2oc(C(=O)Nc3ccc(-c4ccc(N(C(C(=O)O)C(C)C)S(=O)O)cc4)cc3)c(C)c2c1OC
• InChI: InChI=1S/C30H29ClN2O7S/c1-16(2)26(30(35)36)33(41(37)38)22-12-8-20(9-13-22)19-6-10-21(11-7-19)32-29(34)27-17(3)25-24(40-27)15-14-23(18(4)31)28(25)39-5/h6-16,26H,4H2,1-3,5H3,(H,32,34)(H,35,36)(H,37,38)
• InChIKey: UDQPELPVXLWRHL-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 129.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.09
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[5-(1-chloroethenyl)-4-methoxy-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]-N-sulfinoanilino]-3-methylbutanoic acid?

The IUPAC name of 2-[4-[4-[[5-(1-chloroethenyl)-4-methoxy-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]-N-sulfinoanilino]-3-methylbutanoic acid (CID 91552529) is 2-[4-[4-[[5-(1-chloroethenyl)-4-methoxy-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]-N-sulfinoanilino]-3-methylbutanoic acid.

What is the SMILES notation for 2-[4-[4-[[5-(1-chloroethenyl)-4-methoxy-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]-N-sulfinoanilino]-3-methylbutanoic acid?

The canonical SMILES for 2-[4-[4-[[5-(1-chloroethenyl)-4-methoxy-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]-N-sulfinoanilino]-3-methylbutanoic acid is C=C(Cl)c1ccc2oc(C(=O)Nc3ccc(-c4ccc(N(C(C(=O)O)C(C)C)S(=O)O)cc4)cc3)c(C)c2c1OC.

What is the InChIKey of 2-[4-[4-[[5-(1-chloroethenyl)-4-methoxy-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]-N-sulfinoanilino]-3-methylbutanoic acid?

The InChIKey is UDQPELPVXLWRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN2O7S/c1-16(2)26(30(35)36)33(41(37)38)22-12-8-20(9-13-22)19-6-10-21(11-7-19)32-29(34)27-17(3)25-24(40-27)15-14-23(18(4)31)28(25)39-5/h6-16,26H,4H2,1-3,5H3,(H,32,34)(H,35,36)(H,37,38).

What are the key properties of 2-[4-[4-[[5-(1-chloroethenyl)-4-methoxy-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]-N-sulfinoanilino]-3-methylbutanoic acid?

2-[4-[4-[[5-(1-chloroethenyl)-4-methoxy-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]-N-sulfinoanilino]-3-methylbutanoic acid has a molecular weight of 597.09 g/mol, XLogP of 6.93, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[[5-(1-chloroethenyl)-4-methoxy-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]-N-sulfinoanilino]-3-methylbutanoic acid is sourced from PubChem (CID 91552529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).