6-chloro-N-[(1R,2S)-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]cyclohexyl]-1-benzothiophene-2-carboxamide

C27H24ClN3O3S — CID 11306712

About 6-chloro-N-[(1R,2S)-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]cyclohexyl]-1-benzothiophene-2-carboxamide

6-chloro-N-[(1R,2S)-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]cyclohexyl]-1-benzothiophene-2-carboxamide (PubChem CID 11306712) has the molecular formula C27H24ClN3O3S and a molecular weight of 506.03 g/mol. Its IUPAC name is 6-chloro-N-[(1R,2S)-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]cyclohexyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-N-[(1R,2S)-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]cyclohexyl]-1-benzothiophene-2-carboxamide
• PubChem CID: 11306712
• Molecular Formula: C27H24ClN3O3S
• Molecular Weight: 506.03 g/mol
• Exact Mass: 505.12
• IUPAC Name: 6-chloro-N-[(1R,2S)-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]cyclohexyl]-1-benzothiophene-2-carboxamide
• SMILES: O=C(N[C@H]1CCCC[C@H]1NC(=O)c1cc2ccc(Cl)cc2s1)c1ccc(-n2ccccc2=O)cc1
• InChI: InChI=1S/C27H24ClN3O3S/c28-19-11-8-18-15-24(35-23(18)16-19)27(34)30-22-6-2-1-5-21(22)29-26(33)17-9-12-20(13-10-17)31-14-4-3-7-25(31)32/h3-4,7-16,21-22H,1-2,5-6H2,(H,29,33)(H,30,34)/t21-,22+/m0/s1
• InChIKey: BSQFAPNIKNIDPI-FCHUYYIVSA-N
• XLogP: 5.18
• TPSA: 80.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.03
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(1R,2S)-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]cyclohexyl]-1-benzothiophene-2-carboxamide?

The IUPAC name of 6-chloro-N-[(1R,2S)-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]cyclohexyl]-1-benzothiophene-2-carboxamide (CID 11306712) is 6-chloro-N-[(1R,2S)-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]cyclohexyl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 6-chloro-N-[(1R,2S)-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]cyclohexyl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for 6-chloro-N-[(1R,2S)-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]cyclohexyl]-1-benzothiophene-2-carboxamide is O=C(N[C@H]1CCCC[C@H]1NC(=O)c1cc2ccc(Cl)cc2s1)c1ccc(-n2ccccc2=O)cc1.

What is the InChIKey of 6-chloro-N-[(1R,2S)-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]cyclohexyl]-1-benzothiophene-2-carboxamide?

The InChIKey is BSQFAPNIKNIDPI-FCHUYYIVSA-N. The full InChI is InChI=1S/C27H24ClN3O3S/c28-19-11-8-18-15-24(35-23(18)16-19)27(34)30-22-6-2-1-5-21(22)29-26(33)17-9-12-20(13-10-17)31-14-4-3-7-25(31)32/h3-4,7-16,21-22H,1-2,5-6H2,(H,29,33)(H,30,34)/t21-,22+/m0/s1.

What are the key properties of 6-chloro-N-[(1R,2S)-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]cyclohexyl]-1-benzothiophene-2-carboxamide?

6-chloro-N-[(1R,2S)-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]cyclohexyl]-1-benzothiophene-2-carboxamide has a molecular weight of 506.03 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[(1R,2S)-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]cyclohexyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 11306712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).