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

C31H32N2O5S — CID 126097180

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

4-[5-[[(6R)-6-tert-butyl-3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]-3-methylbenzoic acid (PubChem CID 126097180) has the molecular formula C31H32N2O5S and a molecular weight of 544.67 g/mol. Its IUPAC name is 4-[5-[[(6R)-6-tert-butyl-3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]-3-methylbenzoic acid.

Molecular Properties

• Compound Name: 4-[5-[[(6R)-6-tert-butyl-3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]-3-methylbenzoic acid
• PubChem CID: 126097180
• Molecular Formula: C31H32N2O5S
• Molecular Weight: 544.67 g/mol
• Exact Mass: 544.20
• IUPAC Name: 4-[5-[[(6R)-6-tert-butyl-3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]-3-methylbenzoic acid
• SMILES: Cc1cc(C(=O)O)ccc1-c1ccc(C=Nc2sc3c(c2C(=O)NCc2ccco2)CC[C@@H](C(C)(C)C)C3)o1
• InChI: InChI=1S/C31H32N2O5S/c1-18-14-19(30(35)36)7-10-23(18)25-12-9-22(38-25)17-33-29-27(28(34)32-16-21-6-5-13-37-21)24-11-8-20(31(2,3)4)15-26(24)39-29/h5-7,9-10,12-14,17,20H,8,11,15-16H2,1-4H3,(H,32,34)(H,35,36)/t20-/m1/s1
• InChIKey: OWGXGMGXKKQAPS-HXUWFJFHSA-N
• XLogP: 7.44
• TPSA: 105.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.67
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	2
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 4-[5-[[(6R)-6-tert-butyl-3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]-3-methylbenzoic acid?

The IUPAC name of 4-[5-[[(6R)-6-tert-butyl-3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]-3-methylbenzoic acid (CID 126097180) is 4-[5-[[(6R)-6-tert-butyl-3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]-3-methylbenzoic acid.

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

The canonical SMILES for 4-[5-[[(6R)-6-tert-butyl-3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1-c1ccc(C=Nc2sc3c(c2C(=O)NCc2ccco2)CC[C@@H](C(C)(C)C)C3)o1.

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

The InChIKey is OWGXGMGXKKQAPS-HXUWFJFHSA-N. The full InChI is InChI=1S/C31H32N2O5S/c1-18-14-19(30(35)36)7-10-23(18)25-12-9-22(38-25)17-33-29-27(28(34)32-16-21-6-5-13-37-21)24-11-8-20(31(2,3)4)15-26(24)39-29/h5-7,9-10,12-14,17,20H,8,11,15-16H2,1-4H3,(H,32,34)(H,35,36)/t20-/m1/s1.

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

4-[5-[[(6R)-6-tert-butyl-3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]-3-methylbenzoic acid has a molecular weight of 544.67 g/mol, XLogP of 7.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[(6R)-6-tert-butyl-3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]-3-methylbenzoic acid is sourced from PubChem (CID 126097180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).