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

C30H30N2O5S — CID 126094990

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

2-[5-[[(6R)-6-tert-butyl-3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]benzoic acid (PubChem CID 126094990) has the molecular formula C30H30N2O5S and a molecular weight of 530.65 g/mol. Its IUPAC name is 2-[5-[[(6R)-6-tert-butyl-3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-[5-[[(6R)-6-tert-butyl-3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]benzoic acid
• PubChem CID: 126094990
• Molecular Formula: C30H30N2O5S
• Molecular Weight: 530.65 g/mol
• Exact Mass: 530.19
• IUPAC Name: 2-[5-[[(6R)-6-tert-butyl-3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]benzoic acid
• SMILES: CC(C)(C)[C@@H]1CCc2c(sc(N=Cc3ccc(-c4ccccc4C(=O)O)o3)c2C(=O)NCc2ccco2)C1
• InChI: InChI=1S/C30H30N2O5S/c1-30(2,3)18-10-12-23-25(15-18)38-28(26(23)27(33)31-16-19-7-6-14-36-19)32-17-20-11-13-24(37-20)21-8-4-5-9-22(21)29(34)35/h4-9,11,13-14,17-18H,10,12,15-16H2,1-3H3,(H,31,33)(H,34,35)/t18-/m1/s1
• InChIKey: FYVDXSKMXLGMCT-GOSISDBHSA-N
• XLogP: 7.13
• TPSA: 105.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.65
LogP ≤ 5	7.13
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 2-[5-[[(6R)-6-tert-butyl-3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]benzoic acid?

The IUPAC name of 2-[5-[[(6R)-6-tert-butyl-3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]benzoic acid (CID 126094990) is 2-[5-[[(6R)-6-tert-butyl-3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]benzoic acid.

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

The canonical SMILES for 2-[5-[[(6R)-6-tert-butyl-3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]benzoic acid is CC(C)(C)[C@@H]1CCc2c(sc(N=Cc3ccc(-c4ccccc4C(=O)O)o3)c2C(=O)NCc2ccco2)C1.

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

The InChIKey is FYVDXSKMXLGMCT-GOSISDBHSA-N. The full InChI is InChI=1S/C30H30N2O5S/c1-30(2,3)18-10-12-23-25(15-18)38-28(26(23)27(33)31-16-19-7-6-14-36-19)32-17-20-11-13-24(37-20)21-8-4-5-9-22(21)29(34)35/h4-9,11,13-14,17-18H,10,12,15-16H2,1-3H3,(H,31,33)(H,34,35)/t18-/m1/s1.

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

2-[5-[[(6R)-6-tert-butyl-3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]benzoic acid has a molecular weight of 530.65 g/mol, XLogP of 7.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[(6R)-6-tert-butyl-3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 126094990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).