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

C30H30BrN3OS — CID 126083367

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

(6S)-2-[[1-(4-bromophenyl)pyrrol-2-yl]methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126083367) has the molecular formula C30H30BrN3OS and a molecular weight of 560.56 g/mol. Its IUPAC name is (6S)-2-[[1-(4-bromophenyl)pyrrol-2-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)pyrrol-2-yl]methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126083367
• Molecular Formula: C30H30BrN3OS
• Molecular Weight: 560.56 g/mol
• Exact Mass: 559.13
• IUPAC Name: (6S)-2-[[1-(4-bromophenyl)pyrrol-2-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=Cc3cccn3-c3ccc(Br)cc3)c2C(=O)Nc2ccccc2)C1
• InChI: InChI=1S/C30H30BrN3OS/c1-30(2,3)20-11-16-25-26(18-20)36-29(27(25)28(35)33-22-8-5-4-6-9-22)32-19-24-10-7-17-34(24)23-14-12-21(31)13-15-23/h4-10,12-15,17,19-20H,11,16,18H2,1-3H3,(H,33,35)/t20-/m0/s1
• InChIKey: CGJDIWBODFTQGJ-FQEVSTJZSA-N
• XLogP: 8.46
• TPSA: 46.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.56
LogP ≤ 5	8.46
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)pyrrol-2-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)pyrrol-2-yl]methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126083367) is (6S)-2-[[1-(4-bromophenyl)pyrrol-2-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)pyrrol-2-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)pyrrol-2-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=Cc3cccn3-c3ccc(Br)cc3)c2C(=O)Nc2ccccc2)C1.

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

The InChIKey is CGJDIWBODFTQGJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H30BrN3OS/c1-30(2,3)20-11-16-25-26(18-20)36-29(27(25)28(35)33-22-8-5-4-6-9-22)32-19-24-10-7-17-34(24)23-14-12-21(31)13-15-23/h4-10,12-15,17,19-20H,11,16,18H2,1-3H3,(H,33,35)/t20-/m0/s1.

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

(6S)-2-[[1-(4-bromophenyl)pyrrol-2-yl]methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 560.56 g/mol, XLogP of 8.46, 5 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)pyrrol-2-yl]methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126083367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).