(6S)-6-tert-butyl-N-phenyl-2-(thiophen-2-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C24H26N2OS2 — CID 126098532

About (6S)-6-tert-butyl-N-phenyl-2-(thiophen-2-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6S)-6-tert-butyl-N-phenyl-2-(thiophen-2-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126098532) has the molecular formula C24H26N2OS2 and a molecular weight of 422.62 g/mol. Its IUPAC name is (6S)-6-tert-butyl-N-phenyl-2-(thiophen-2-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6S)-6-tert-butyl-N-phenyl-2-(thiophen-2-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126098532
• Molecular Formula: C24H26N2OS2
• Molecular Weight: 422.62 g/mol
• Exact Mass: 422.15
• IUPAC Name: (6S)-6-tert-butyl-N-phenyl-2-(thiophen-2-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CC(C)(C)[C@H]1CCc2c(sc(N=Cc3cccs3)c2C(=O)Nc2ccccc2)C1
• InChI: InChI=1S/C24H26N2OS2/c1-24(2,3)16-11-12-19-20(14-16)29-23(25-15-18-10-7-13-28-18)21(19)22(27)26-17-8-5-4-6-9-17/h4-10,13,15-16H,11-12,14H2,1-3H3,(H,26,27)/t16-/m0/s1
• InChIKey: WDORYPLPOGCRFV-INIZCTEOSA-N
• XLogP: 6.96
• TPSA: 41.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.62
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-N-phenyl-2-(thiophen-2-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6S)-6-tert-butyl-N-phenyl-2-(thiophen-2-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126098532) is (6S)-6-tert-butyl-N-phenyl-2-(thiophen-2-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for (6S)-6-tert-butyl-N-phenyl-2-(thiophen-2-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(C)[C@H]1CCc2c(sc(N=Cc3cccs3)c2C(=O)Nc2ccccc2)C1.

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

The InChIKey is WDORYPLPOGCRFV-INIZCTEOSA-N. The full InChI is InChI=1S/C24H26N2OS2/c1-24(2,3)16-11-12-19-20(14-16)29-23(25-15-18-10-7-13-28-18)21(19)22(27)26-17-8-5-4-6-9-17/h4-10,13,15-16H,11-12,14H2,1-3H3,(H,26,27)/t16-/m0/s1.

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

(6S)-6-tert-butyl-N-phenyl-2-(thiophen-2-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 422.62 g/mol, XLogP of 6.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-tert-butyl-N-phenyl-2-(thiophen-2-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126098532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).