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

C30H28ClN3O4S — CID 126085928

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

(6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126085928) has the molecular formula C30H28ClN3O4S and a molecular weight of 562.09 g/mol. Its IUPAC name is (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126085928
• Molecular Formula: C30H28ClN3O4S
• Molecular Weight: 562.09 g/mol
• Exact Mass: 561.15
• IUPAC Name: (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CC(C)(C)[C@H]1CCc2c(sc(N=Cc3ccc(-c4ccc([N+](=O)[O-])cc4)o3)c2C(=O)Nc2ccc(Cl)cc2)C1
• InChI: InChI=1S/C30H28ClN3O4S/c1-30(2,3)19-6-14-24-26(16-19)39-29(27(24)28(35)33-21-9-7-20(31)8-10-21)32-17-23-13-15-25(38-23)18-4-11-22(12-5-18)34(36)37/h4-5,7-13,15,17,19H,6,14,16H2,1-3H3,(H,33,35)/t19-/m0/s1
• InChIKey: KZLQLLQPJSDAGA-IBGZPJMESA-N
• XLogP: 8.72
• TPSA: 97.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.09
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126085928) is (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(C)[C@H]1CCc2c(sc(N=Cc3ccc(-c4ccc([N+](=O)[O-])cc4)o3)c2C(=O)Nc2ccc(Cl)cc2)C1.

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

The InChIKey is KZLQLLQPJSDAGA-IBGZPJMESA-N. The full InChI is InChI=1S/C30H28ClN3O4S/c1-30(2,3)19-6-14-24-26(16-19)39-29(27(24)28(35)33-21-9-7-20(31)8-10-21)32-17-23-13-15-25(38-23)18-4-11-22(12-5-18)34(36)37/h4-5,7-13,15,17,19H,6,14,16H2,1-3H3,(H,33,35)/t19-/m0/s1.

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

(6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 562.09 g/mol, XLogP of 8.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126085928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).