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

C29H31N3OS — CID 126092676

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

(6S)-6-tert-butyl-2-[(1-methylindol-3-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126092676) has the molecular formula C29H31N3OS and a molecular weight of 469.65 g/mol. Its IUPAC name is (6S)-6-tert-butyl-2-[(1-methylindol-3-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6S)-6-tert-butyl-2-[(1-methylindol-3-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126092676
• Molecular Formula: C29H31N3OS
• Molecular Weight: 469.65 g/mol
• Exact Mass: 469.22
• IUPAC Name: (6S)-6-tert-butyl-2-[(1-methylindol-3-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: Cn1cc(C=Nc2sc3c(c2C(=O)Nc2ccccc2)CC[C@H](C(C)(C)C)C3)c2ccccc21
• InChI: InChI=1S/C29H31N3OS/c1-29(2,3)20-14-15-23-25(16-20)34-28(26(23)27(33)31-21-10-6-5-7-11-21)30-17-19-18-32(4)24-13-9-8-12-22(19)24/h5-13,17-18,20H,14-16H2,1-4H3,(H,31,33)/t20-/m0/s1
• InChIKey: QHUFPWCIABEIGR-FQEVSTJZSA-N
• XLogP: 7.39
• TPSA: 46.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.65
LogP ≤ 5	7.39
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-2-[(1-methylindol-3-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6S)-6-tert-butyl-2-[(1-methylindol-3-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126092676) is (6S)-6-tert-butyl-2-[(1-methylindol-3-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for (6S)-6-tert-butyl-2-[(1-methylindol-3-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cn1cc(C=Nc2sc3c(c2C(=O)Nc2ccccc2)CC[C@H](C(C)(C)C)C3)c2ccccc21.

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

The InChIKey is QHUFPWCIABEIGR-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H31N3OS/c1-29(2,3)20-14-15-23-25(16-20)34-28(26(23)27(33)31-21-10-6-5-7-11-21)30-17-19-18-32(4)24-13-9-8-12-22(19)24/h5-13,17-18,20H,14-16H2,1-4H3,(H,31,33)/t20-/m0/s1.

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

(6S)-6-tert-butyl-2-[(1-methylindol-3-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 469.65 g/mol, XLogP of 7.39, 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-2-[(1-methylindol-3-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126092676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).