3-chloro-N-cyclohexyl-4,7-difluoro-N-[(2E,4E)-2-methyl-4-pyridin-4-ylhepta-2,4,6-trienyl]-1-benzothiophene-2-carboxamide

C28H27ClF2N2OS — CID 89271568

About 3-chloro-N-cyclohexyl-4,7-difluoro-N-[(2E,4E)-2-methyl-4-pyridin-4-ylhepta-2,4,6-trienyl]-1-benzothiophene-2-carboxamide

3-chloro-N-cyclohexyl-4,7-difluoro-N-[(2E,4E)-2-methyl-4-pyridin-4-ylhepta-2,4,6-trienyl]-1-benzothiophene-2-carboxamide (PubChem CID 89271568) has the molecular formula C28H27ClF2N2OS and a molecular weight of 513.05 g/mol. Its IUPAC name is 3-chloro-N-cyclohexyl-4,7-difluoro-N-[(2E,4E)-2-methyl-4-pyridin-4-ylhepta-2,4,6-trienyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-cyclohexyl-4,7-difluoro-N-[(2E,4E)-2-methyl-4-pyridin-4-ylhepta-2,4,6-trienyl]-1-benzothiophene-2-carboxamide
• PubChem CID: 89271568
• Molecular Formula: C28H27ClF2N2OS
• Molecular Weight: 513.05 g/mol
• Exact Mass: 512.15
• IUPAC Name: 3-chloro-N-cyclohexyl-4,7-difluoro-N-[(2E,4E)-2-methyl-4-pyridin-4-ylhepta-2,4,6-trienyl]-1-benzothiophene-2-carboxamide
• SMILES: C=C/C=C(\C=C(/C)CN(C(=O)c1sc2c(F)ccc(F)c2c1Cl)C1CCCCC1)c1ccncc1
• InChI: InChI=1S/C28H27ClF2N2OS/c1-3-7-20(19-12-14-32-15-13-19)16-18(2)17-33(21-8-5-4-6-9-21)28(34)27-25(29)24-22(30)10-11-23(31)26(24)35-27/h3,7,10-16,21H,1,4-6,8-9,17H2,2H3/b18-16+,20-7+
• InChIKey: ATYUIFOGDBDPQN-YDAKXJFZSA-N
• XLogP: 8.22
• TPSA: 33.20 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.05
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-cyclohexyl-4,7-difluoro-N-[(2E,4E)-2-methyl-4-pyridin-4-ylhepta-2,4,6-trienyl]-1-benzothiophene-2-carboxamide?

The IUPAC name of 3-chloro-N-cyclohexyl-4,7-difluoro-N-[(2E,4E)-2-methyl-4-pyridin-4-ylhepta-2,4,6-trienyl]-1-benzothiophene-2-carboxamide (CID 89271568) is 3-chloro-N-cyclohexyl-4,7-difluoro-N-[(2E,4E)-2-methyl-4-pyridin-4-ylhepta-2,4,6-trienyl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 3-chloro-N-cyclohexyl-4,7-difluoro-N-[(2E,4E)-2-methyl-4-pyridin-4-ylhepta-2,4,6-trienyl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for 3-chloro-N-cyclohexyl-4,7-difluoro-N-[(2E,4E)-2-methyl-4-pyridin-4-ylhepta-2,4,6-trienyl]-1-benzothiophene-2-carboxamide is C=C/C=C(\C=C(/C)CN(C(=O)c1sc2c(F)ccc(F)c2c1Cl)C1CCCCC1)c1ccncc1.

What is the InChIKey of 3-chloro-N-cyclohexyl-4,7-difluoro-N-[(2E,4E)-2-methyl-4-pyridin-4-ylhepta-2,4,6-trienyl]-1-benzothiophene-2-carboxamide?

The InChIKey is ATYUIFOGDBDPQN-YDAKXJFZSA-N. The full InChI is InChI=1S/C28H27ClF2N2OS/c1-3-7-20(19-12-14-32-15-13-19)16-18(2)17-33(21-8-5-4-6-9-21)28(34)27-25(29)24-22(30)10-11-23(31)26(24)35-27/h3,7,10-16,21H,1,4-6,8-9,17H2,2H3/b18-16+,20-7+.

What are the key properties of 3-chloro-N-cyclohexyl-4,7-difluoro-N-[(2E,4E)-2-methyl-4-pyridin-4-ylhepta-2,4,6-trienyl]-1-benzothiophene-2-carboxamide?

3-chloro-N-cyclohexyl-4,7-difluoro-N-[(2E,4E)-2-methyl-4-pyridin-4-ylhepta-2,4,6-trienyl]-1-benzothiophene-2-carboxamide has a molecular weight of 513.05 g/mol, XLogP of 8.22, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-cyclohexyl-4,7-difluoro-N-[(2E,4E)-2-methyl-4-pyridin-4-ylhepta-2,4,6-trienyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 89271568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).