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

C33H34N2O5S — CID 126097396

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

3-[[4-[[(6S)-6-tert-butyl-3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]phenoxy]methyl]benzoic acid (PubChem CID 126097396) has the molecular formula C33H34N2O5S and a molecular weight of 570.71 g/mol. Its IUPAC name is 3-[[4-[[(6S)-6-tert-butyl-3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[(6S)-6-tert-butyl-3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]phenoxy]methyl]benzoic acid
• PubChem CID: 126097396
• Molecular Formula: C33H34N2O5S
• Molecular Weight: 570.71 g/mol
• Exact Mass: 570.22
• IUPAC Name: 3-[[4-[[(6S)-6-tert-butyl-3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]phenoxy]methyl]benzoic acid
• SMILES: CC(C)(C)[C@H]1CCc2c(sc(N=Cc3ccc(OCc4cccc(C(=O)O)c4)cc3)c2C(=O)NCc2ccco2)C1
• InChI: InChI=1S/C33H34N2O5S/c1-33(2,3)24-11-14-27-28(17-24)41-31(29(27)30(36)34-19-26-8-5-15-39-26)35-18-21-9-12-25(13-10-21)40-20-22-6-4-7-23(16-22)32(37)38/h4-10,12-13,15-16,18,24H,11,14,17,19-20H2,1-3H3,(H,34,36)(H,37,38)/t24-/m0/s1
• InChIKey: ORUMYQTUTBTUIS-DEOSSOPVSA-N
• XLogP: 7.45
• TPSA: 101.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.71
LogP ≤ 5	7.45
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 3-[[4-[[(6S)-6-tert-butyl-3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]phenoxy]methyl]benzoic acid?

The IUPAC name of 3-[[4-[[(6S)-6-tert-butyl-3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]phenoxy]methyl]benzoic acid (CID 126097396) is 3-[[4-[[(6S)-6-tert-butyl-3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]phenoxy]methyl]benzoic acid.

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

The canonical SMILES for 3-[[4-[[(6S)-6-tert-butyl-3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]phenoxy]methyl]benzoic acid is CC(C)(C)[C@H]1CCc2c(sc(N=Cc3ccc(OCc4cccc(C(=O)O)c4)cc3)c2C(=O)NCc2ccco2)C1.

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

The InChIKey is ORUMYQTUTBTUIS-DEOSSOPVSA-N. The full InChI is InChI=1S/C33H34N2O5S/c1-33(2,3)24-11-14-27-28(17-24)41-31(29(27)30(36)34-19-26-8-5-15-39-26)35-18-21-9-12-25(13-10-21)40-20-22-6-4-7-23(16-22)32(37)38/h4-10,12-13,15-16,18,24H,11,14,17,19-20H2,1-3H3,(H,34,36)(H,37,38)/t24-/m0/s1.

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

3-[[4-[[(6S)-6-tert-butyl-3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]phenoxy]methyl]benzoic acid has a molecular weight of 570.71 g/mol, XLogP of 7.45, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[(6S)-6-tert-butyl-3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126097396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).