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

C32H33ClN4O3S — CID 126087755

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

(6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126087755) has the molecular formula C32H33ClN4O3S and a molecular weight of 589.16 g/mol. Its IUPAC name is (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126087755
• Molecular Formula: C32H33ClN4O3S
• Molecular Weight: 589.16 g/mol
• Exact Mass: 588.20
• IUPAC Name: (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: Cc1cc(C=Nc2sc3c(c2C(=O)Nc2ccc(Cl)cc2)CC[C@@H](C(C)(C)C)C3)c(C)n1-c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C32H33ClN4O3S/c1-19-16-21(20(2)36(19)25-11-13-26(14-12-25)37(39)40)18-34-31-29(30(38)35-24-9-7-23(33)8-10-24)27-15-6-22(32(3,4)5)17-28(27)41-31/h7-14,16,18,22H,6,15,17H2,1-5H3,(H,35,38)/t22-/m1/s1
• InChIKey: PVYRPRZLJFUESG-JOCHJYFZSA-N
• XLogP: 8.87
• TPSA: 89.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.16
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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 (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126087755) is (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1cc(C=Nc2sc3c(c2C(=O)Nc2ccc(Cl)cc2)CC[C@@H](C(C)(C)C)C3)c(C)n1-c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is PVYRPRZLJFUESG-JOCHJYFZSA-N. The full InChI is InChI=1S/C32H33ClN4O3S/c1-19-16-21(20(2)36(19)25-11-13-26(14-12-25)37(39)40)18-34-31-29(30(38)35-24-9-7-23(33)8-10-24)27-15-6-22(32(3,4)5)17-28(27)41-31/h7-14,16,18,22H,6,15,17H2,1-5H3,(H,35,38)/t22-/m1/s1.

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

(6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 589.16 g/mol, XLogP of 8.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126087755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).