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

C35H34BrN3OS — CID 126082597

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

(6S)-2-[[1-[(4-bromophenyl)methyl]indol-3-yl]methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126082597) has the molecular formula C35H34BrN3OS and a molecular weight of 624.65 g/mol. Its IUPAC name is (6S)-2-[[1-[(4-bromophenyl)methyl]indol-3-yl]methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6S)-2-[[1-[(4-bromophenyl)methyl]indol-3-yl]methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126082597
• Molecular Formula: C35H34BrN3OS
• Molecular Weight: 624.65 g/mol
• Exact Mass: 623.16
• IUPAC Name: (6S)-2-[[1-[(4-bromophenyl)methyl]indol-3-yl]methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CC(C)(C)[C@H]1CCc2c(sc(N=Cc3cn(Cc4ccc(Br)cc4)c4ccccc34)c2C(=O)Nc2ccccc2)C1
• InChI: InChI=1S/C35H34BrN3OS/c1-35(2,3)25-15-18-29-31(19-25)41-34(32(29)33(40)38-27-9-5-4-6-10-27)37-20-24-22-39(30-12-8-7-11-28(24)30)21-23-13-16-26(36)17-14-23/h4-14,16-17,20,22,25H,15,18-19,21H2,1-3H3,(H,38,40)/t25-/m0/s1
• InChIKey: ABMDTXJNPFTUEP-VWLOTQADSA-N
• XLogP: 9.67
• TPSA: 46.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.65
LogP ≤ 5	9.67
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)-2-[[1-[(4-bromophenyl)methyl]indol-3-yl]methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6S)-2-[[1-[(4-bromophenyl)methyl]indol-3-yl]methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126082597) is (6S)-2-[[1-[(4-bromophenyl)methyl]indol-3-yl]methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for (6S)-2-[[1-[(4-bromophenyl)methyl]indol-3-yl]methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(C)[C@H]1CCc2c(sc(N=Cc3cn(Cc4ccc(Br)cc4)c4ccccc34)c2C(=O)Nc2ccccc2)C1.

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

The InChIKey is ABMDTXJNPFTUEP-VWLOTQADSA-N. The full InChI is InChI=1S/C35H34BrN3OS/c1-35(2,3)25-15-18-29-31(19-25)41-34(32(29)33(40)38-27-9-5-4-6-10-27)37-20-24-22-39(30-12-8-7-11-28(24)30)21-23-13-16-26(36)17-14-23/h4-14,16-17,20,22,25H,15,18-19,21H2,1-3H3,(H,38,40)/t25-/m0/s1.

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

(6S)-2-[[1-[(4-bromophenyl)methyl]indol-3-yl]methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 624.65 g/mol, XLogP of 9.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-2-[[1-[(4-bromophenyl)methyl]indol-3-yl]methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126082597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).