4-[1-[2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoyl]oxyethoxycarbonyl]-2-methyl-1,3-thiazolidine-3-carboxylic acid

C37H35Cl2N3O11S2 — CID 170431910

About 4-[1-[2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoyl]oxyethoxycarbonyl]-2-methyl-1,3-thiazolidine-3-carboxylic acid

4-[1-[2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoyl]oxyethoxycarbonyl]-2-methyl-1,3-thiazolidine-3-carboxylic acid (PubChem CID 170431910) has the molecular formula C37H35Cl2N3O11S2 and a molecular weight of 832.74 g/mol. Its IUPAC name is 4-[1-[2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoyl]oxyethoxycarbonyl]-2-methyl-1,3-thiazolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-[1-[2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoyl]oxyethoxycarbonyl]-2-methyl-1,3-thiazolidine-3-carboxylic acid
• PubChem CID: 170431910
• Molecular Formula: C37H35Cl2N3O11S2
• Molecular Weight: 832.74 g/mol
• Exact Mass: 831.11
• IUPAC Name: 4-[1-[2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoyl]oxyethoxycarbonyl]-2-methyl-1,3-thiazolidine-3-carboxylic acid
• SMILES: CC(OC(=O)C(Cc1cccc(S(C)(=O)=O)c1)NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3ccoc3c1)C2)OC(=O)C1CSC(C)N1C(=O)O
• InChI: InChI=1S/C37H35Cl2N3O11S2/c1-19-42(37(47)48)29(18-54-19)36(46)53-20(2)52-35(45)28(14-21-5-4-6-25(13-21)55(3,49)50)40-33(43)31-27(38)15-24-17-41(11-9-26(24)32(31)39)34(44)23-8-7-22-10-12-51-30(22)16-23/h4-8,10,12-13,15-16,19-20,28-29H,9,11,14,17-18H2,1-3H3,(H,40,43)(H,47,48)
• InChIKey: IUKNWNCCEXDASM-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 189.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	832.74
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoyl]oxyethoxycarbonyl]-2-methyl-1,3-thiazolidine-3-carboxylic acid?

The IUPAC name of 4-[1-[2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoyl]oxyethoxycarbonyl]-2-methyl-1,3-thiazolidine-3-carboxylic acid (CID 170431910) is 4-[1-[2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoyl]oxyethoxycarbonyl]-2-methyl-1,3-thiazolidine-3-carboxylic acid.

What is the SMILES notation for 4-[1-[2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoyl]oxyethoxycarbonyl]-2-methyl-1,3-thiazolidine-3-carboxylic acid?

The canonical SMILES for 4-[1-[2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoyl]oxyethoxycarbonyl]-2-methyl-1,3-thiazolidine-3-carboxylic acid is CC(OC(=O)C(Cc1cccc(S(C)(=O)=O)c1)NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3ccoc3c1)C2)OC(=O)C1CSC(C)N1C(=O)O.

What is the InChIKey of 4-[1-[2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoyl]oxyethoxycarbonyl]-2-methyl-1,3-thiazolidine-3-carboxylic acid?

The InChIKey is IUKNWNCCEXDASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35Cl2N3O11S2/c1-19-42(37(47)48)29(18-54-19)36(46)53-20(2)52-35(45)28(14-21-5-4-6-25(13-21)55(3,49)50)40-33(43)31-27(38)15-24-17-41(11-9-26(24)32(31)39)34(44)23-8-7-22-10-12-51-30(22)16-23/h4-8,10,12-13,15-16,19-20,28-29H,9,11,14,17-18H2,1-3H3,(H,40,43)(H,47,48).

What are the key properties of 4-[1-[2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoyl]oxyethoxycarbonyl]-2-methyl-1,3-thiazolidine-3-carboxylic acid?

4-[1-[2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoyl]oxyethoxycarbonyl]-2-methyl-1,3-thiazolidine-3-carboxylic acid has a molecular weight of 832.74 g/mol, XLogP of 5.56, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoyl]oxyethoxycarbonyl]-2-methyl-1,3-thiazolidine-3-carboxylic acid is sourced from PubChem (CID 170431910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).