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

C26H27BrN2OS — CID 126094290

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

(6R)-2-[(4-bromophenyl)methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126094290) has the molecular formula C26H27BrN2OS and a molecular weight of 495.49 g/mol. Its IUPAC name is (6R)-2-[(4-bromophenyl)methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6R)-2-[(4-bromophenyl)methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126094290
• Molecular Formula: C26H27BrN2OS
• Molecular Weight: 495.49 g/mol
• Exact Mass: 494.10
• IUPAC Name: (6R)-2-[(4-bromophenyl)methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CC(C)(C)[C@@H]1CCc2c(sc(N=Cc3ccc(Br)cc3)c2C(=O)Nc2ccccc2)C1
• InChI: InChI=1S/C26H27BrN2OS/c1-26(2,3)18-11-14-21-22(15-18)31-25(28-16-17-9-12-19(27)13-10-17)23(21)24(30)29-20-7-5-4-6-8-20/h4-10,12-13,16,18H,11,14-15H2,1-3H3,(H,29,30)/t18-/m1/s1
• InChIKey: VBUCKAYGQVBLOQ-GOSISDBHSA-N
• XLogP: 7.66
• TPSA: 41.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.49
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	1
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 (6R)-2-[(4-bromophenyl)methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6R)-2-[(4-bromophenyl)methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126094290) is (6R)-2-[(4-bromophenyl)methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for (6R)-2-[(4-bromophenyl)methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(C)[C@@H]1CCc2c(sc(N=Cc3ccc(Br)cc3)c2C(=O)Nc2ccccc2)C1.

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

The InChIKey is VBUCKAYGQVBLOQ-GOSISDBHSA-N. The full InChI is InChI=1S/C26H27BrN2OS/c1-26(2,3)18-11-14-21-22(15-18)31-25(28-16-17-9-12-19(27)13-10-17)23(21)24(30)29-20-7-5-4-6-8-20/h4-10,12-13,16,18H,11,14-15H2,1-3H3,(H,29,30)/t18-/m1/s1.

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

(6R)-2-[(4-bromophenyl)methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 495.49 g/mol, XLogP of 7.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-2-[(4-bromophenyl)methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126094290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).