ethyl 3-[5-[[(6R)-6-tert-butyl-3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]benzoate

C33H34N2O4S — CID 126084285

About ethyl 3-[5-[[(6R)-6-tert-butyl-3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]benzoate

ethyl 3-[5-[[(6R)-6-tert-butyl-3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]benzoate (PubChem CID 126084285) has the molecular formula C33H34N2O4S and a molecular weight of 554.71 g/mol. Its IUPAC name is ethyl 3-[5-[[(6R)-6-tert-butyl-3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 3-[5-[[(6R)-6-tert-butyl-3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]benzoate
• PubChem CID: 126084285
• Molecular Formula: C33H34N2O4S
• Molecular Weight: 554.71 g/mol
• Exact Mass: 554.22
• IUPAC Name: ethyl 3-[5-[[(6R)-6-tert-butyl-3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]benzoate
• SMILES: CCOC(=O)c1cccc(-c2ccc(C=Nc3sc4c(c3C(=O)Nc3ccccc3)CC[C@@H](C(C)(C)C)C4)o2)c1
• InChI: InChI=1S/C33H34N2O4S/c1-5-38-32(37)22-11-9-10-21(18-22)27-17-15-25(39-27)20-34-31-29(30(36)35-24-12-7-6-8-13-24)26-16-14-23(33(2,3)4)19-28(26)40-31/h6-13,15,17-18,20,23H,5,14,16,19H2,1-4H3,(H,35,36)/t23-/m1/s1
• InChIKey: BIVGWOGMMXMCCC-HSZRJFAPSA-N
• XLogP: 8.34
• TPSA: 80.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.71
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	1
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 ethyl 3-[5-[[(6R)-6-tert-butyl-3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]benzoate?

The IUPAC name of ethyl 3-[5-[[(6R)-6-tert-butyl-3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]benzoate (CID 126084285) is ethyl 3-[5-[[(6R)-6-tert-butyl-3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]benzoate.

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

The canonical SMILES for ethyl 3-[5-[[(6R)-6-tert-butyl-3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]benzoate is CCOC(=O)c1cccc(-c2ccc(C=Nc3sc4c(c3C(=O)Nc3ccccc3)CC[C@@H](C(C)(C)C)C4)o2)c1.

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

The InChIKey is BIVGWOGMMXMCCC-HSZRJFAPSA-N. The full InChI is InChI=1S/C33H34N2O4S/c1-5-38-32(37)22-11-9-10-21(18-22)27-17-15-25(39-27)20-34-31-29(30(36)35-24-12-7-6-8-13-24)26-16-14-23(33(2,3)4)19-28(26)40-31/h6-13,15,17-18,20,23H,5,14,16,19H2,1-4H3,(H,35,36)/t23-/m1/s1.

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

ethyl 3-[5-[[(6R)-6-tert-butyl-3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]benzoate has a molecular weight of 554.71 g/mol, XLogP of 8.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[5-[[(6R)-6-tert-butyl-3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]benzoate is sourced from PubChem (CID 126084285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).