(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid

C29H22Cl2N2O8S — CID 175675337

About (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid

(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid (PubChem CID 175675337) has the molecular formula C29H22Cl2N2O8S and a molecular weight of 629.47 g/mol. Its IUPAC name is (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
• PubChem CID: 175675337
• Molecular Formula: C29H22Cl2N2O8S
• Molecular Weight: 629.47 g/mol
• Exact Mass: 628.05
• IUPAC Name: (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
• SMILES: CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3=O)C(=O)O)c1
• InChI: InChI=1S/C29H22Cl2N2O8S/c1-42(39,40)18-4-2-3-15(11-18)12-22(29(37)38)32-26(34)24-21(30)14-20-19(25(24)31)7-9-33(28(20)36)27(35)17-6-5-16-8-10-41-23(16)13-17/h2-6,8,10-11,13-14,22H,7,9,12H2,1H3,(H,32,34)(H,37,38)/t22-/m0/s1
• InChIKey: QZPMFRPJBQPFKX-QFIPXVFZSA-N
• XLogP: 4.41
• TPSA: 151.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.47
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?

The IUPAC name of (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid (CID 175675337) is (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid.

What is the SMILES notation for (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?

The canonical SMILES for (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid is CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3=O)C(=O)O)c1.

What is the InChIKey of (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?

The InChIKey is QZPMFRPJBQPFKX-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H22Cl2N2O8S/c1-42(39,40)18-4-2-3-15(11-18)12-22(29(37)38)32-26(34)24-21(30)14-20-19(25(24)31)7-9-33(28(20)36)27(35)17-6-5-16-8-10-41-23(16)13-17/h2-6,8,10-11,13-14,22H,7,9,12H2,1H3,(H,32,34)(H,37,38)/t22-/m0/s1.

What are the key properties of (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?

(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid has a molecular weight of 629.47 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid is sourced from PubChem (CID 175675337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).