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

C32H30Cl2N2O4S — CID 126084007

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

methyl 5-[5-[[(6S)-6-tert-butyl-3-[(4-chlorophenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]-2-chlorobenzoate (PubChem CID 126084007) has the molecular formula C32H30Cl2N2O4S and a molecular weight of 609.58 g/mol. Its IUPAC name is methyl 5-[5-[[(6S)-6-tert-butyl-3-[(4-chlorophenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]-2-chlorobenzoate.

Molecular Properties

• Compound Name: methyl 5-[5-[[(6S)-6-tert-butyl-3-[(4-chlorophenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]-2-chlorobenzoate
• PubChem CID: 126084007
• Molecular Formula: C32H30Cl2N2O4S
• Molecular Weight: 609.58 g/mol
• Exact Mass: 608.13
• IUPAC Name: methyl 5-[5-[[(6S)-6-tert-butyl-3-[(4-chlorophenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]-2-chlorobenzoate
• SMILES: COC(=O)c1cc(-c2ccc(C=Nc3sc4c(c3C(=O)Nc3ccc(Cl)cc3)CC[C@H](C(C)(C)C)C4)o2)ccc1Cl
• InChI: InChI=1S/C32H30Cl2N2O4S/c1-32(2,3)19-6-12-23-27(16-19)41-30(28(23)29(37)36-21-9-7-20(33)8-10-21)35-17-22-11-14-26(40-22)18-5-13-25(34)24(15-18)31(38)39-4/h5,7-11,13-15,17,19H,6,12,16H2,1-4H3,(H,36,37)/t19-/m0/s1
• InChIKey: FCNGMXWFUUIWFQ-IBGZPJMESA-N
• XLogP: 9.26
• TPSA: 80.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.58
LogP ≤ 5	9.26
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 5-[5-[[(6S)-6-tert-butyl-3-[(4-chlorophenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]-2-chlorobenzoate?

The IUPAC name of methyl 5-[5-[[(6S)-6-tert-butyl-3-[(4-chlorophenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]-2-chlorobenzoate (CID 126084007) is methyl 5-[5-[[(6S)-6-tert-butyl-3-[(4-chlorophenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]-2-chlorobenzoate.

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

The canonical SMILES for methyl 5-[5-[[(6S)-6-tert-butyl-3-[(4-chlorophenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]-2-chlorobenzoate is COC(=O)c1cc(-c2ccc(C=Nc3sc4c(c3C(=O)Nc3ccc(Cl)cc3)CC[C@H](C(C)(C)C)C4)o2)ccc1Cl.

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

The InChIKey is FCNGMXWFUUIWFQ-IBGZPJMESA-N. The full InChI is InChI=1S/C32H30Cl2N2O4S/c1-32(2,3)19-6-12-23-27(16-19)41-30(28(23)29(37)36-21-9-7-20(33)8-10-21)35-17-22-11-14-26(40-22)18-5-13-25(34)24(15-18)31(38)39-4/h5,7-11,13-15,17,19H,6,12,16H2,1-4H3,(H,36,37)/t19-/m0/s1.

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

methyl 5-[5-[[(6S)-6-tert-butyl-3-[(4-chlorophenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]-2-chlorobenzoate has a molecular weight of 609.58 g/mol, XLogP of 9.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[5-[[(6S)-6-tert-butyl-3-[(4-chlorophenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]-2-chlorobenzoate is sourced from PubChem (CID 126084007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).