(6S)-6-tert-butyl-2-[[4-(cyanomethoxy)phenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C28H29N3O2S — CID 126095066

About (6S)-6-tert-butyl-2-[[4-(cyanomethoxy)phenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6S)-6-tert-butyl-2-[[4-(cyanomethoxy)phenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126095066) has the molecular formula C28H29N3O2S and a molecular weight of 471.63 g/mol. Its IUPAC name is (6S)-6-tert-butyl-2-[[4-(cyanomethoxy)phenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6S)-6-tert-butyl-2-[[4-(cyanomethoxy)phenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126095066
• Molecular Formula: C28H29N3O2S
• Molecular Weight: 471.63 g/mol
• Exact Mass: 471.20
• IUPAC Name: (6S)-6-tert-butyl-2-[[4-(cyanomethoxy)phenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CC(C)(C)[C@H]1CCc2c(sc(N=Cc3ccc(OCC#N)cc3)c2C(=O)Nc2ccccc2)C1
• InChI: InChI=1S/C28H29N3O2S/c1-28(2,3)20-11-14-23-24(17-20)34-27(25(23)26(32)31-21-7-5-4-6-8-21)30-18-19-9-12-22(13-10-19)33-16-15-29/h4-10,12-13,18,20H,11,14,16-17H2,1-3H3,(H,31,32)/t20-/m0/s1
• InChIKey: XNFVYBCQVIFXKS-FQEVSTJZSA-N
• XLogP: 6.80
• TPSA: 74.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.63
LogP ≤ 5	6.80
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 (6S)-6-tert-butyl-2-[[4-(cyanomethoxy)phenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6S)-6-tert-butyl-2-[[4-(cyanomethoxy)phenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126095066) is (6S)-6-tert-butyl-2-[[4-(cyanomethoxy)phenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for (6S)-6-tert-butyl-2-[[4-(cyanomethoxy)phenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(C)[C@H]1CCc2c(sc(N=Cc3ccc(OCC#N)cc3)c2C(=O)Nc2ccccc2)C1.

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

The InChIKey is XNFVYBCQVIFXKS-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H29N3O2S/c1-28(2,3)20-11-14-23-24(17-20)34-27(25(23)26(32)31-21-7-5-4-6-8-21)30-18-19-9-12-22(13-10-19)33-16-15-29/h4-10,12-13,18,20H,11,14,16-17H2,1-3H3,(H,31,32)/t20-/m0/s1.

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

(6S)-6-tert-butyl-2-[[4-(cyanomethoxy)phenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 471.63 g/mol, XLogP of 6.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-tert-butyl-2-[[4-(cyanomethoxy)phenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126095066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).