1-[2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoyl]oxyethyl 3-acetyl-2,2-dimethyl-1,3-thiazolidine-4-carboxylate

C39H39Cl2N3O10S2 — CID 170432040

About 1-[2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoyl]oxyethyl 3-acetyl-2,2-dimethyl-1,3-thiazolidine-4-carboxylate

1-[2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoyl]oxyethyl 3-acetyl-2,2-dimethyl-1,3-thiazolidine-4-carboxylate (PubChem CID 170432040) has the molecular formula C39H39Cl2N3O10S2 and a molecular weight of 844.79 g/mol. Its IUPAC name is 1-[2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoyl]oxyethyl 3-acetyl-2,2-dimethyl-1,3-thiazolidine-4-carboxylate.

Molecular Properties

• Compound Name: 1-[2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoyl]oxyethyl 3-acetyl-2,2-dimethyl-1,3-thiazolidine-4-carboxylate
• PubChem CID: 170432040
• Molecular Formula: C39H39Cl2N3O10S2
• Molecular Weight: 844.79 g/mol
• Exact Mass: 843.15
• IUPAC Name: 1-[2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoyl]oxyethyl 3-acetyl-2,2-dimethyl-1,3-thiazolidine-4-carboxylate
• SMILES: CC(=O)N1C(C(=O)OC(C)OC(=O)C(Cc2cccc(S(C)(=O)=O)c2)NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)CSC1(C)C
• InChI: InChI=1S/C39H39Cl2N3O10S2/c1-21(45)44-31(20-55-39(44,3)4)38(49)54-22(2)53-37(48)30(16-23-7-6-8-27(15-23)56(5,50)51)42-35(46)33-29(40)17-26-19-43(13-11-28(26)34(33)41)36(47)25-10-9-24-12-14-52-32(24)18-25/h6-10,12,14-15,17-18,22,30-31H,11,13,16,19-20H2,1-5H3,(H,42,46)
• InChIKey: PIEJSBMTFMCPGU-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 169.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	844.79
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
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 1-[2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoyl]oxyethyl 3-acetyl-2,2-dimethyl-1,3-thiazolidine-4-carboxylate?

The IUPAC name of 1-[2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoyl]oxyethyl 3-acetyl-2,2-dimethyl-1,3-thiazolidine-4-carboxylate (CID 170432040) is 1-[2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoyl]oxyethyl 3-acetyl-2,2-dimethyl-1,3-thiazolidine-4-carboxylate.

What is the SMILES notation for 1-[2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoyl]oxyethyl 3-acetyl-2,2-dimethyl-1,3-thiazolidine-4-carboxylate?

The canonical SMILES for 1-[2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoyl]oxyethyl 3-acetyl-2,2-dimethyl-1,3-thiazolidine-4-carboxylate is CC(=O)N1C(C(=O)OC(C)OC(=O)C(Cc2cccc(S(C)(=O)=O)c2)NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)CSC1(C)C.

What is the InChIKey of 1-[2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoyl]oxyethyl 3-acetyl-2,2-dimethyl-1,3-thiazolidine-4-carboxylate?

The InChIKey is PIEJSBMTFMCPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39Cl2N3O10S2/c1-21(45)44-31(20-55-39(44,3)4)38(49)54-22(2)53-37(48)30(16-23-7-6-8-27(15-23)56(5,50)51)42-35(46)33-29(40)17-26-19-43(13-11-28(26)34(33)41)36(47)25-10-9-24-12-14-52-32(24)18-25/h6-10,12,14-15,17-18,22,30-31H,11,13,16,19-20H2,1-5H3,(H,42,46).

What are the key properties of 1-[2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoyl]oxyethyl 3-acetyl-2,2-dimethyl-1,3-thiazolidine-4-carboxylate?

1-[2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoyl]oxyethyl 3-acetyl-2,2-dimethyl-1,3-thiazolidine-4-carboxylate has a molecular weight of 844.79 g/mol, XLogP of 5.82, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoyl]oxyethyl 3-acetyl-2,2-dimethyl-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 170432040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).