2-[(Z)-[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C27H29BrN2O2S — CID 6268229

About 2-[(Z)-[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[(Z)-[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 6268229) has the molecular formula C27H29BrN2O2S and a molecular weight of 525.51 g/mol. Its IUPAC name is 2-[(Z)-[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2-[(Z)-[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 6268229
• Molecular Formula: C27H29BrN2O2S
• Molecular Weight: 525.51 g/mol
• Exact Mass: 524.11
• IUPAC Name: 2-[(Z)-[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: Cc1ccc(-c2ccc(/C=N\c3sc4c(c3C(=O)NC3CCCCC3)CCCC4)o2)c(Br)c1
• InChI: InChI=1S/C27H29BrN2O2S/c1-17-11-13-20(22(28)15-17)23-14-12-19(32-23)16-29-27-25(21-9-5-6-10-24(21)33-27)26(31)30-18-7-3-2-4-8-18/h11-16,18H,2-10H2,1H3,(H,30,31)/b29-16-
• InChIKey: YODOQPFJUGGDDE-MWLSYYOVSA-N
• XLogP: 7.77
• TPSA: 54.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.51
LogP ≤ 5	7.77
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 2-[(Z)-[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of 2-[(Z)-[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 6268229) is 2-[(Z)-[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for 2-[(Z)-[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for 2-[(Z)-[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1ccc(-c2ccc(/C=N\c3sc4c(c3C(=O)NC3CCCCC3)CCCC4)o2)c(Br)c1.

What is the InChIKey of 2-[(Z)-[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is YODOQPFJUGGDDE-MWLSYYOVSA-N. The full InChI is InChI=1S/C27H29BrN2O2S/c1-17-11-13-20(22(28)15-17)23-14-12-19(32-23)16-29-27-25(21-9-5-6-10-24(21)33-27)26(31)30-18-7-3-2-4-8-18/h11-16,18H,2-10H2,1H3,(H,30,31)/b29-16-.

What are the key properties of 2-[(Z)-[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

2-[(Z)-[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 525.51 g/mol, XLogP of 7.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 6268229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).