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

C32H32N2O4S — CID 126090148

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

3-[5-[[(6S)-6-tert-butyl-3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]-2-methylbenzoic acid (PubChem CID 126090148) has the molecular formula C32H32N2O4S and a molecular weight of 540.69 g/mol. Its IUPAC name is 3-[5-[[(6S)-6-tert-butyl-3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]-2-methylbenzoic acid.

Molecular Properties

• Compound Name: 3-[5-[[(6S)-6-tert-butyl-3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]-2-methylbenzoic acid
• PubChem CID: 126090148
• Molecular Formula: C32H32N2O4S
• Molecular Weight: 540.69 g/mol
• Exact Mass: 540.21
• IUPAC Name: 3-[5-[[(6S)-6-tert-butyl-3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]-2-methylbenzoic acid
• SMILES: Cc1c(C(=O)O)cccc1-c1ccc(C=Nc2sc3c(c2C(=O)Nc2ccccc2)CC[C@H](C(C)(C)C)C3)o1
• InChI: InChI=1S/C32H32N2O4S/c1-19-23(11-8-12-24(19)31(36)37)26-16-14-22(38-26)18-33-30-28(29(35)34-21-9-6-5-7-10-21)25-15-13-20(32(2,3)4)17-27(25)39-30/h5-12,14,16,18,20H,13,15,17H2,1-4H3,(H,34,35)(H,36,37)/t20-/m0/s1
• InChIKey: WHYKHELBYJSZSI-FQEVSTJZSA-N
• XLogP: 8.17
• 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	540.69
LogP ≤ 5	8.17
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 3-[5-[[(6S)-6-tert-butyl-3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]-2-methylbenzoic acid?

The IUPAC name of 3-[5-[[(6S)-6-tert-butyl-3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]-2-methylbenzoic acid (CID 126090148) is 3-[5-[[(6S)-6-tert-butyl-3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]-2-methylbenzoic acid.

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

The canonical SMILES for 3-[5-[[(6S)-6-tert-butyl-3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]-2-methylbenzoic acid is Cc1c(C(=O)O)cccc1-c1ccc(C=Nc2sc3c(c2C(=O)Nc2ccccc2)CC[C@H](C(C)(C)C)C3)o1.

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

The InChIKey is WHYKHELBYJSZSI-FQEVSTJZSA-N. The full InChI is InChI=1S/C32H32N2O4S/c1-19-23(11-8-12-24(19)31(36)37)26-16-14-22(38-26)18-33-30-28(29(35)34-21-9-6-5-7-10-21)25-15-13-20(32(2,3)4)17-27(25)39-30/h5-12,14,16,18,20H,13,15,17H2,1-4H3,(H,34,35)(H,36,37)/t20-/m0/s1.

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

3-[5-[[(6S)-6-tert-butyl-3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]-2-methylbenzoic acid has a molecular weight of 540.69 g/mol, XLogP of 8.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[(6S)-6-tert-butyl-3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]-2-methylbenzoic acid is sourced from PubChem (CID 126090148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).