4-[5-[[(6R)-6-tert-butyl-3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]-2-chlorobenzoic acid

C31H29ClN2O4S — CID 126093991

About 4-[5-[[(6R)-6-tert-butyl-3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]-2-chlorobenzoic acid

4-[5-[[(6R)-6-tert-butyl-3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]-2-chlorobenzoic acid (PubChem CID 126093991) has the molecular formula C31H29ClN2O4S and a molecular weight of 561.10 g/mol. Its IUPAC name is 4-[5-[[(6R)-6-tert-butyl-3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]-2-chlorobenzoic acid.

Molecular Properties

• Compound Name: 4-[5-[[(6R)-6-tert-butyl-3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]-2-chlorobenzoic acid
• PubChem CID: 126093991
• Molecular Formula: C31H29ClN2O4S
• Molecular Weight: 561.10 g/mol
• Exact Mass: 560.15
• IUPAC Name: 4-[5-[[(6R)-6-tert-butyl-3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]-2-chlorobenzoic acid
• SMILES: CC(C)(C)[C@@H]1CCc2c(sc(N=Cc3ccc(-c4ccc(C(=O)O)c(Cl)c4)o3)c2C(=O)Nc2ccccc2)C1
• InChI: InChI=1S/C31H29ClN2O4S/c1-31(2,3)19-10-13-23-26(16-19)39-29(27(23)28(35)34-20-7-5-4-6-8-20)33-17-21-11-14-25(38-21)18-9-12-22(30(36)37)24(32)15-18/h4-9,11-12,14-15,17,19H,10,13,16H2,1-3H3,(H,34,35)(H,36,37)/t19-/m1/s1
• InChIKey: COMQENZSPRDKCW-LJQANCHMSA-N
• XLogP: 8.51
• TPSA: 91.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.10
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[5-[[(6R)-6-tert-butyl-3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]-2-chlorobenzoic acid (CID 126093991) is 4-[5-[[(6R)-6-tert-butyl-3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]-2-chlorobenzoic acid.

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

The canonical SMILES for 4-[5-[[(6R)-6-tert-butyl-3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]-2-chlorobenzoic acid is CC(C)(C)[C@@H]1CCc2c(sc(N=Cc3ccc(-c4ccc(C(=O)O)c(Cl)c4)o3)c2C(=O)Nc2ccccc2)C1.

What is the InChIKey of 4-[5-[[(6R)-6-tert-butyl-3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]-2-chlorobenzoic acid?

The InChIKey is COMQENZSPRDKCW-LJQANCHMSA-N. The full InChI is InChI=1S/C31H29ClN2O4S/c1-31(2,3)19-10-13-23-26(16-19)39-29(27(23)28(35)34-20-7-5-4-6-8-20)33-17-21-11-14-25(38-21)18-9-12-22(30(36)37)24(32)15-18/h4-9,11-12,14-15,17,19H,10,13,16H2,1-3H3,(H,34,35)(H,36,37)/t19-/m1/s1.

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

4-[5-[[(6R)-6-tert-butyl-3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]-2-chlorobenzoic acid has a molecular weight of 561.10 g/mol, XLogP of 8.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[(6R)-6-tert-butyl-3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]-2-chlorobenzoic acid is sourced from PubChem (CID 126093991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).