(6R)-2-[[5-(4-acetylphenyl)furan-2-yl]methylideneamino]-6-tert-butyl-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C32H31ClN2O3S — CID 126097793

About (6R)-2-[[5-(4-acetylphenyl)furan-2-yl]methylideneamino]-6-tert-butyl-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6R)-2-[[5-(4-acetylphenyl)furan-2-yl]methylideneamino]-6-tert-butyl-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126097793) has the molecular formula C32H31ClN2O3S and a molecular weight of 559.13 g/mol. Its IUPAC name is (6R)-2-[[5-(4-acetylphenyl)furan-2-yl]methylideneamino]-6-tert-butyl-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6R)-2-[[5-(4-acetylphenyl)furan-2-yl]methylideneamino]-6-tert-butyl-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126097793
• Molecular Formula: C32H31ClN2O3S
• Molecular Weight: 559.13 g/mol
• Exact Mass: 558.17
• IUPAC Name: (6R)-2-[[5-(4-acetylphenyl)furan-2-yl]methylideneamino]-6-tert-butyl-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CC(=O)c1ccc(-c2ccc(C=Nc3sc4c(c3C(=O)Nc3ccc(Cl)cc3)CC[C@@H](C(C)(C)C)C4)o2)cc1
• InChI: InChI=1S/C32H31ClN2O3S/c1-19(36)20-5-7-21(8-6-20)27-16-14-25(38-27)18-34-31-29(30(37)35-24-12-10-23(33)11-13-24)26-15-9-22(32(2,3)4)17-28(26)39-31/h5-8,10-14,16,18,22H,9,15,17H2,1-4H3,(H,35,37)/t22-/m1/s1
• InChIKey: QONGXALBWSYVOB-JOCHJYFZSA-N
• XLogP: 9.02
• TPSA: 71.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.13
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-2-[[5-(4-acetylphenyl)furan-2-yl]methylideneamino]-6-tert-butyl-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6R)-2-[[5-(4-acetylphenyl)furan-2-yl]methylideneamino]-6-tert-butyl-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126097793) is (6R)-2-[[5-(4-acetylphenyl)furan-2-yl]methylideneamino]-6-tert-butyl-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for (6R)-2-[[5-(4-acetylphenyl)furan-2-yl]methylideneamino]-6-tert-butyl-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for (6R)-2-[[5-(4-acetylphenyl)furan-2-yl]methylideneamino]-6-tert-butyl-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(=O)c1ccc(-c2ccc(C=Nc3sc4c(c3C(=O)Nc3ccc(Cl)cc3)CC[C@@H](C(C)(C)C)C4)o2)cc1.

What is the InChIKey of (6R)-2-[[5-(4-acetylphenyl)furan-2-yl]methylideneamino]-6-tert-butyl-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is QONGXALBWSYVOB-JOCHJYFZSA-N. The full InChI is InChI=1S/C32H31ClN2O3S/c1-19(36)20-5-7-21(8-6-20)27-16-14-25(38-27)18-34-31-29(30(37)35-24-12-10-23(33)11-13-24)26-15-9-22(32(2,3)4)17-28(26)39-31/h5-8,10-14,16,18,22H,9,15,17H2,1-4H3,(H,35,37)/t22-/m1/s1.

What are the key properties of (6R)-2-[[5-(4-acetylphenyl)furan-2-yl]methylideneamino]-6-tert-butyl-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

(6R)-2-[[5-(4-acetylphenyl)furan-2-yl]methylideneamino]-6-tert-butyl-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 559.13 g/mol, XLogP of 9.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-2-[[5-(4-acetylphenyl)furan-2-yl]methylideneamino]-6-tert-butyl-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126097793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).