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

C34H34ClN3O5S — CID 126090683

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

(6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126090683) has the molecular formula C34H34ClN3O5S and a molecular weight of 632.18 g/mol. Its IUPAC name is (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126090683
• Molecular Formula: C34H34ClN3O5S
• Molecular Weight: 632.18 g/mol
• Exact Mass: 631.19
• IUPAC Name: (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: COc1cc(C=Nc2sc3c(c2C(=O)Nc2ccc(Cl)cc2)CC[C@@H](C(C)(C)C)C3)ccc1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C34H34ClN3O5S/c1-34(2,3)23-8-15-27-30(18-23)44-33(31(27)32(39)37-25-11-9-24(35)10-12-25)36-19-22-7-16-28(29(17-22)42-4)43-20-21-5-13-26(14-6-21)38(40)41/h5-7,9-14,16-17,19,23H,8,15,18,20H2,1-4H3,(H,37,39)/t23-/m1/s1
• InChIKey: VEIKFRRAOPMOGG-HSZRJFAPSA-N
• XLogP: 9.05
• TPSA: 103.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.18
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-N-(4-chlorophenyl)-2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126090683) is (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1cc(C=Nc2sc3c(c2C(=O)Nc2ccc(Cl)cc2)CC[C@@H](C(C)(C)C)C3)ccc1OCc1ccc([N+](=O)[O-])cc1.

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

The InChIKey is VEIKFRRAOPMOGG-HSZRJFAPSA-N. The full InChI is InChI=1S/C34H34ClN3O5S/c1-34(2,3)23-8-15-27-30(18-23)44-33(31(27)32(39)37-25-11-9-24(35)10-12-25)36-19-22-7-16-28(29(17-22)42-4)43-20-21-5-13-26(14-6-21)38(40)41/h5-7,9-14,16-17,19,23H,8,15,18,20H2,1-4H3,(H,37,39)/t23-/m1/s1.

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

(6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 632.18 g/mol, XLogP of 9.05, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126090683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).