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

C26H22ClN3O3S — CID 11443267

IUPAC6-chloro-N-[(1R,2S)-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]cyclopentyl]-1-benzothiophene-2-carboxamide
SMILESO=C(N[C@H]1CCC[C@H]1NC(=O)c1cc2ccc(Cl)cc2s1)c1ccc(-n2ccccc2=O)cc1
InChIInChI=1S/C26H22ClN3O3S/c27-18-10-7-17-14-23(34-22(17)15-18)26(33)29-21-5-3-4-20(21)28-25(32)16-8-11-19(12-9-16)30-13-2-1-6-24(30)31/h1-2,6-15,20-21H,3-5H2,(H,28,32)(H,29,33)/t20-,21+/m0/s1
InChIKeyBKTDNADWLLRSHZ-LEWJYISDSA-N
MW492.00 g/mol
LogP4.79
Rot. Bonds5

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

6-chloro-N-[(1R,2S)-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]cyclopentyl]-1-benzothiophene-2-carboxamide (PubChem CID 11443267) has the molecular formula C26H22ClN3O3S and a molecular weight of 492.00 g/mol. Its IUPAC name is 6-chloro-N-[(1R,2S)-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]cyclopentyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[(1R,2S)-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]cyclopentyl]-1-benzothiophene-2-carboxamide
PubChem CID11443267
Molecular FormulaC26H22ClN3O3S
Molecular Weight492.00 g/mol
Exact Mass491.11
IUPAC Name6-chloro-N-[(1R,2S)-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]cyclopentyl]-1-benzothiophene-2-carboxamide
SMILESO=C(N[C@H]1CCC[C@H]1NC(=O)c1cc2ccc(Cl)cc2s1)c1ccc(-n2ccccc2=O)cc1
InChIInChI=1S/C26H22ClN3O3S/c27-18-10-7-17-14-23(34-22(17)15-18)26(33)29-21-5-3-4-20(21)28-25(32)16-8-11-19(12-9-16)30-13-2-1-6-24(30)31/h1-2,6-15,20-21H,3-5H2,(H,28,32)(H,29,33)/t20-,21+/m0/s1
InChIKeyBKTDNADWLLRSHZ-LEWJYISDSA-N
XLogP4.79
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.00
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(1R,2S)-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]cyclopentyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 6-chloro-N-[(1R,2S)-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]cyclopentyl]-1-benzothiophene-2-carboxamide (CID 11443267) is 6-chloro-N-[(1R,2S)-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]cyclopentyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 6-chloro-N-[(1R,2S)-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]cyclopentyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 6-chloro-N-[(1R,2S)-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]cyclopentyl]-1-benzothiophene-2-carboxamide is O=C(N[C@H]1CCC[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]cyclopentyl]-1-benzothiophene-2-carboxamide?
The InChIKey is BKTDNADWLLRSHZ-LEWJYISDSA-N. The full InChI is InChI=1S/C26H22ClN3O3S/c27-18-10-7-17-14-23(34-22(17)15-18)26(33)29-21-5-3-4-20(21)28-25(32)16-8-11-19(12-9-16)30-13-2-1-6-24(30)31/h1-2,6-15,20-21H,3-5H2,(H,28,32)(H,29,33)/t20-,21+/m0/s1.
What are the key properties of 6-chloro-N-[(1R,2S)-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]cyclopentyl]-1-benzothiophene-2-carboxamide?
6-chloro-N-[(1R,2S)-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]cyclopentyl]-1-benzothiophene-2-carboxamide has a molecular weight of 492.00 g/mol, XLogP of 4.79, 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]cyclopentyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 11443267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).