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

C34H35ClN2O3S — CID 126087361

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

(6R)-6-tert-butyl-2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126087361) has the molecular formula C34H35ClN2O3S and a molecular weight of 587.19 g/mol. Its IUPAC name is (6R)-6-tert-butyl-2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6R)-6-tert-butyl-2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126087361
• Molecular Formula: C34H35ClN2O3S
• Molecular Weight: 587.19 g/mol
• Exact Mass: 586.21
• IUPAC Name: (6R)-6-tert-butyl-2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: COc1cc(C=Nc2sc3c(c2C(=O)Nc2ccccc2)CC[C@@H](C(C)(C)C)C3)ccc1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C34H35ClN2O3S/c1-34(2,3)24-13-16-27-30(19-24)41-33(31(27)32(38)37-26-8-6-5-7-9-26)36-20-23-12-17-28(29(18-23)39-4)40-21-22-10-14-25(35)15-11-22/h5-12,14-15,17-18,20,24H,13,16,19,21H2,1-4H3,(H,37,38)/t24-/m1/s1
• InChIKey: OSSXMMVPEOLTOB-XMMPIXPASA-N
• XLogP: 9.14
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.19
LogP ≤ 5	9.14
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)-6-tert-butyl-2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6R)-6-tert-butyl-2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126087361) is (6R)-6-tert-butyl-2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for (6R)-6-tert-butyl-2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1cc(C=Nc2sc3c(c2C(=O)Nc2ccccc2)CC[C@@H](C(C)(C)C)C3)ccc1OCc1ccc(Cl)cc1.

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

The InChIKey is OSSXMMVPEOLTOB-XMMPIXPASA-N. The full InChI is InChI=1S/C34H35ClN2O3S/c1-34(2,3)24-13-16-27-30(19-24)41-33(31(27)32(38)37-26-8-6-5-7-9-26)36-20-23-12-17-28(29(18-23)39-4)40-21-22-10-14-25(35)15-11-22/h5-12,14-15,17-18,20,24H,13,16,19,21H2,1-4H3,(H,37,38)/t24-/m1/s1.

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

(6R)-6-tert-butyl-2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 587.19 g/mol, XLogP of 9.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-tert-butyl-2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126087361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).