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

C35H35N3OS — CID 137027129

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

(6S)-6-tert-butyl-2-[(7-methyl-2-phenyl-1H-indol-3-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 137027129) has the molecular formula C35H35N3OS and a molecular weight of 545.75 g/mol. Its IUPAC name is (6S)-6-tert-butyl-2-[(7-methyl-2-phenyl-1H-indol-3-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6S)-6-tert-butyl-2-[(7-methyl-2-phenyl-1H-indol-3-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 137027129
• Molecular Formula: C35H35N3OS
• Molecular Weight: 545.75 g/mol
• Exact Mass: 545.25
• IUPAC Name: (6S)-6-tert-butyl-2-[(7-methyl-2-phenyl-1H-indol-3-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: Cc1cccc2c(C=Nc3sc4c(c3C(=O)Nc3ccccc3)CC[C@H](C(C)(C)C)C4)c(-c3ccccc3)[nH]c12
• InChI: InChI=1S/C35H35N3OS/c1-22-12-11-17-26-28(32(38-31(22)26)23-13-7-5-8-14-23)21-36-34-30(33(39)37-25-15-9-6-10-16-25)27-19-18-24(35(2,3)4)20-29(27)40-34/h5-17,21,24,38H,18-20H2,1-4H3,(H,37,39)/t24-/m0/s1
• InChIKey: MJAFLOOQZWYZIA-DEOSSOPVSA-N
• XLogP: 9.36
• TPSA: 57.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.75
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-[(7-methyl-2-phenyl-1H-indol-3-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6S)-6-tert-butyl-2-[(7-methyl-2-phenyl-1H-indol-3-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 137027129) is (6S)-6-tert-butyl-2-[(7-methyl-2-phenyl-1H-indol-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-[(7-methyl-2-phenyl-1H-indol-3-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for (6S)-6-tert-butyl-2-[(7-methyl-2-phenyl-1H-indol-3-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1cccc2c(C=Nc3sc4c(c3C(=O)Nc3ccccc3)CC[C@H](C(C)(C)C)C4)c(-c3ccccc3)[nH]c12.

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

The InChIKey is MJAFLOOQZWYZIA-DEOSSOPVSA-N. The full InChI is InChI=1S/C35H35N3OS/c1-22-12-11-17-26-28(32(38-31(22)26)23-13-7-5-8-14-23)21-36-34-30(33(39)37-25-15-9-6-10-16-25)27-19-18-24(35(2,3)4)20-29(27)40-34/h5-17,21,24,38H,18-20H2,1-4H3,(H,37,39)/t24-/m0/s1.

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

(6S)-6-tert-butyl-2-[(7-methyl-2-phenyl-1H-indol-3-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 545.75 g/mol, XLogP of 9.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-tert-butyl-2-[(7-methyl-2-phenyl-1H-indol-3-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 137027129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).