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

C31H32N2O5S — CID 126093421

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

methyl 3-[5-[[(6S)-6-tert-butyl-3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]benzoate (PubChem CID 126093421) has the molecular formula C31H32N2O5S and a molecular weight of 544.67 g/mol. Its IUPAC name is methyl 3-[5-[[(6S)-6-tert-butyl-3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[5-[[(6S)-6-tert-butyl-3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]benzoate
• PubChem CID: 126093421
• Molecular Formula: C31H32N2O5S
• Molecular Weight: 544.67 g/mol
• Exact Mass: 544.20
• IUPAC Name: methyl 3-[5-[[(6S)-6-tert-butyl-3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]benzoate
• SMILES: COC(=O)c1cccc(-c2ccc(C=Nc3sc4c(c3C(=O)NCc3ccco3)CC[C@H](C(C)(C)C)C4)o2)c1
• InChI: InChI=1S/C31H32N2O5S/c1-31(2,3)21-10-12-24-26(16-21)39-29(27(24)28(34)32-17-22-9-6-14-37-22)33-18-23-11-13-25(38-23)19-7-5-8-20(15-19)30(35)36-4/h5-9,11,13-15,18,21H,10,12,16-17H2,1-4H3,(H,32,34)/t21-/m0/s1
• InChIKey: FZGBHLUOBDIYKZ-NRFANRHFSA-N
• XLogP: 7.22
• TPSA: 94.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.67
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 3-[5-[[(6S)-6-tert-butyl-3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]benzoate (CID 126093421) is methyl 3-[5-[[(6S)-6-tert-butyl-3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]benzoate.

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

The canonical SMILES for methyl 3-[5-[[(6S)-6-tert-butyl-3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]benzoate is COC(=O)c1cccc(-c2ccc(C=Nc3sc4c(c3C(=O)NCc3ccco3)CC[C@H](C(C)(C)C)C4)o2)c1.

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

The InChIKey is FZGBHLUOBDIYKZ-NRFANRHFSA-N. The full InChI is InChI=1S/C31H32N2O5S/c1-31(2,3)21-10-12-24-26(16-21)39-29(27(24)28(34)32-17-22-9-6-14-37-22)33-18-23-11-13-25(38-23)19-7-5-8-20(15-19)30(35)36-4/h5-9,11,13-15,18,21H,10,12,16-17H2,1-4H3,(H,32,34)/t21-/m0/s1.

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

methyl 3-[5-[[(6S)-6-tert-butyl-3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]benzoate has a molecular weight of 544.67 g/mol, XLogP of 7.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[5-[[(6S)-6-tert-butyl-3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]benzoate is sourced from PubChem (CID 126093421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).