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

C26H26BrN3O3S — CID 98167379

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

(6S)-N-(4-bromophenyl)-6-tert-butyl-2-[(3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 98167379) has the molecular formula C26H26BrN3O3S and a molecular weight of 540.48 g/mol. Its IUPAC name is (6S)-N-(4-bromophenyl)-6-tert-butyl-2-[(3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6S)-N-(4-bromophenyl)-6-tert-butyl-2-[(3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 98167379
• Molecular Formula: C26H26BrN3O3S
• Molecular Weight: 540.48 g/mol
• Exact Mass: 539.09
• IUPAC Name: (6S)-N-(4-bromophenyl)-6-tert-butyl-2-[(3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CC(C)(C)[C@H]1CCc2c(sc(N=Cc3cccc([N+](=O)[O-])c3)c2C(=O)Nc2ccc(Br)cc2)C1
• InChI: InChI=1S/C26H26BrN3O3S/c1-26(2,3)17-7-12-21-22(14-17)34-25(28-15-16-5-4-6-20(13-16)30(32)33)23(21)24(31)29-19-10-8-18(27)9-11-19/h4-6,8-11,13,15,17H,7,12,14H2,1-3H3,(H,29,31)/t17-/m0/s1
• InChIKey: KDWUEILZCWOQGW-KRWDZBQOSA-N
• XLogP: 7.57
• TPSA: 84.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.48
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-N-(4-bromophenyl)-6-tert-butyl-2-[(3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6S)-N-(4-bromophenyl)-6-tert-butyl-2-[(3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 98167379) is (6S)-N-(4-bromophenyl)-6-tert-butyl-2-[(3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for (6S)-N-(4-bromophenyl)-6-tert-butyl-2-[(3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(C)[C@H]1CCc2c(sc(N=Cc3cccc([N+](=O)[O-])c3)c2C(=O)Nc2ccc(Br)cc2)C1.

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

The InChIKey is KDWUEILZCWOQGW-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H26BrN3O3S/c1-26(2,3)17-7-12-21-22(14-17)34-25(28-15-16-5-4-6-20(13-16)30(32)33)23(21)24(31)29-19-10-8-18(27)9-11-19/h4-6,8-11,13,15,17H,7,12,14H2,1-3H3,(H,29,31)/t17-/m0/s1.

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

(6S)-N-(4-bromophenyl)-6-tert-butyl-2-[(3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 540.48 g/mol, XLogP of 7.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-N-(4-bromophenyl)-6-tert-butyl-2-[(3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 98167379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).