(6R)-6-tert-butyl-2-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C36H36N4O3S — CID 126085053

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

(6R)-6-tert-butyl-2-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126085053) has the molecular formula C36H36N4O3S and a molecular weight of 604.78 g/mol. Its IUPAC name is (6R)-6-tert-butyl-2-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6R)-6-tert-butyl-2-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126085053
• Molecular Formula: C36H36N4O3S
• Molecular Weight: 604.78 g/mol
• Exact Mass: 604.25
• IUPAC Name: (6R)-6-tert-butyl-2-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: Cc1c(C=Nc2sc3c(c2C(=O)Nc2ccccc2)CC[C@@H](C(C)(C)C)C3)c2ccccc2n1Cc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C36H36N4O3S/c1-23-30(28-12-8-9-13-31(28)39(23)22-24-14-17-27(18-15-24)40(42)43)21-37-35-33(34(41)38-26-10-6-5-7-11-26)29-19-16-25(36(2,3)4)20-32(29)44-35/h5-15,17-18,21,25H,16,19-20,22H2,1-4H3,(H,38,41)/t25-/m1/s1
• InChIKey: IZFUABDCOHHIMO-RUZDIDTESA-N
• XLogP: 9.12
• TPSA: 89.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.78
LogP ≤ 5	9.12
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 (6R)-6-tert-butyl-2-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6R)-6-tert-butyl-2-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126085053) is (6R)-6-tert-butyl-2-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for (6R)-6-tert-butyl-2-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1c(C=Nc2sc3c(c2C(=O)Nc2ccccc2)CC[C@@H](C(C)(C)C)C3)c2ccccc2n1Cc1ccc([N+](=O)[O-])cc1.

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

The InChIKey is IZFUABDCOHHIMO-RUZDIDTESA-N. The full InChI is InChI=1S/C36H36N4O3S/c1-23-30(28-12-8-9-13-31(28)39(23)22-24-14-17-27(18-15-24)40(42)43)21-37-35-33(34(41)38-26-10-6-5-7-11-26)29-19-16-25(36(2,3)4)20-32(29)44-35/h5-15,17-18,21,25H,16,19-20,22H2,1-4H3,(H,38,41)/t25-/m1/s1.

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

(6R)-6-tert-butyl-2-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 604.78 g/mol, XLogP of 9.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-tert-butyl-2-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126085053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).