methyl 4-[5-[[(6R)-6-tert-butyl-3-[(4-chlorophenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]benzoate

C32H31ClN2O4S — CID 126094249

About methyl 4-[5-[[(6R)-6-tert-butyl-3-[(4-chlorophenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]benzoate

methyl 4-[5-[[(6R)-6-tert-butyl-3-[(4-chlorophenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]benzoate (PubChem CID 126094249) has the molecular formula C32H31ClN2O4S and a molecular weight of 575.13 g/mol. Its IUPAC name is methyl 4-[5-[[(6R)-6-tert-butyl-3-[(4-chlorophenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[5-[[(6R)-6-tert-butyl-3-[(4-chlorophenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]benzoate
• PubChem CID: 126094249
• Molecular Formula: C32H31ClN2O4S
• Molecular Weight: 575.13 g/mol
• Exact Mass: 574.17
• IUPAC Name: methyl 4-[5-[[(6R)-6-tert-butyl-3-[(4-chlorophenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]benzoate
• SMILES: COC(=O)c1ccc(-c2ccc(C=Nc3sc4c(c3C(=O)Nc3ccc(Cl)cc3)CC[C@@H](C(C)(C)C)C4)o2)cc1
• InChI: InChI=1S/C32H31ClN2O4S/c1-32(2,3)21-9-15-25-27(17-21)40-30(28(25)29(36)35-23-12-10-22(33)11-13-23)34-18-24-14-16-26(39-24)19-5-7-20(8-6-19)31(37)38-4/h5-8,10-14,16,18,21H,9,15,17H2,1-4H3,(H,35,36)/t21-/m1/s1
• InChIKey: IMJUXHJVSFAYSW-OAQYLSRUSA-N
• XLogP: 8.60
• TPSA: 80.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.13
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[[(6R)-6-tert-butyl-3-[(4-chlorophenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]benzoate?

The IUPAC name of methyl 4-[5-[[(6R)-6-tert-butyl-3-[(4-chlorophenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]benzoate (CID 126094249) is methyl 4-[5-[[(6R)-6-tert-butyl-3-[(4-chlorophenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]benzoate.

What is the SMILES notation for methyl 4-[5-[[(6R)-6-tert-butyl-3-[(4-chlorophenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]benzoate?

The canonical SMILES for methyl 4-[5-[[(6R)-6-tert-butyl-3-[(4-chlorophenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]benzoate is COC(=O)c1ccc(-c2ccc(C=Nc3sc4c(c3C(=O)Nc3ccc(Cl)cc3)CC[C@@H](C(C)(C)C)C4)o2)cc1.

What is the InChIKey of methyl 4-[5-[[(6R)-6-tert-butyl-3-[(4-chlorophenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]benzoate?

The InChIKey is IMJUXHJVSFAYSW-OAQYLSRUSA-N. The full InChI is InChI=1S/C32H31ClN2O4S/c1-32(2,3)21-9-15-25-27(17-21)40-30(28(25)29(36)35-23-12-10-22(33)11-13-23)34-18-24-14-16-26(39-24)19-5-7-20(8-6-19)31(37)38-4/h5-8,10-14,16,18,21H,9,15,17H2,1-4H3,(H,35,36)/t21-/m1/s1.

What are the key properties of methyl 4-[5-[[(6R)-6-tert-butyl-3-[(4-chlorophenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]benzoate?

methyl 4-[5-[[(6R)-6-tert-butyl-3-[(4-chlorophenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]benzoate has a molecular weight of 575.13 g/mol, XLogP of 8.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[5-[[(6R)-6-tert-butyl-3-[(4-chlorophenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]benzoate is sourced from PubChem (CID 126094249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).