5-chloro-N-[(1R,2S,4S)-4-(2-methoxyethylcarbamoyl)-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]cyclopentyl]thiophene-2-carboxamide

C26H27ClN4O5S — CID 11157000

IUPAC5-chloro-N-[(1R,2S,4S)-4-(2-methoxyethylcarbamoyl)-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]cyclopentyl]thiophene-2-carboxamide
SMILESCOCCNC(=O)[C@H]1C[C@H](NC(=O)c2ccc(-n3ccccc3=O)cc2)[C@H](NC(=O)c2ccc(Cl)s2)C1
InChIInChI=1S/C26H27ClN4O5S/c1-36-13-11-28-24(33)17-14-19(20(15-17)30-26(35)21-9-10-22(27)37-21)29-25(34)16-5-7-18(8-6-16)31-12-3-2-4-23(31)32/h2-10,12,17,19-20H,11,13-15H2,1H3,(H,28,33)(H,29,34)(H,30,35)/t17-,19-,20+/m0/s1
InChIKeyFOTAAGYZMUUXRR-YSIASYRMSA-N
MW543.05 g/mol
LogP2.62
Rot. Bonds9

About 5-chloro-N-[(1R,2S,4S)-4-(2-methoxyethylcarbamoyl)-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]cyclopentyl]thiophene-2-carboxamide

5-chloro-N-[(1R,2S,4S)-4-(2-methoxyethylcarbamoyl)-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]cyclopentyl]thiophene-2-carboxamide (PubChem CID 11157000) has the molecular formula C26H27ClN4O5S and a molecular weight of 543.05 g/mol. Its IUPAC name is 5-chloro-N-[(1R,2S,4S)-4-(2-methoxyethylcarbamoyl)-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]cyclopentyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(1R,2S,4S)-4-(2-methoxyethylcarbamoyl)-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]cyclopentyl]thiophene-2-carboxamide
PubChem CID11157000
Molecular FormulaC26H27ClN4O5S
Molecular Weight543.05 g/mol
Exact Mass542.14
IUPAC Name5-chloro-N-[(1R,2S,4S)-4-(2-methoxyethylcarbamoyl)-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]cyclopentyl]thiophene-2-carboxamide
SMILESCOCCNC(=O)[C@H]1C[C@H](NC(=O)c2ccc(-n3ccccc3=O)cc2)[C@H](NC(=O)c2ccc(Cl)s2)C1
InChIInChI=1S/C26H27ClN4O5S/c1-36-13-11-28-24(33)17-14-19(20(15-17)30-26(35)21-9-10-22(27)37-21)29-25(34)16-5-7-18(8-6-16)31-12-3-2-4-23(31)32/h2-10,12,17,19-20H,11,13-15H2,1H3,(H,28,33)(H,29,34)(H,30,35)/t17-,19-,20+/m0/s1
InChIKeyFOTAAGYZMUUXRR-YSIASYRMSA-N
XLogP2.62
TPSA118.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.05
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(1R,2S,4S)-4-(2-methoxyethylcarbamoyl)-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]cyclopentyl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[(1R,2S,4S)-4-(2-methoxyethylcarbamoyl)-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]cyclopentyl]thiophene-2-carboxamide (CID 11157000) is 5-chloro-N-[(1R,2S,4S)-4-(2-methoxyethylcarbamoyl)-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]cyclopentyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(1R,2S,4S)-4-(2-methoxyethylcarbamoyl)-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]cyclopentyl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(1R,2S,4S)-4-(2-methoxyethylcarbamoyl)-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]cyclopentyl]thiophene-2-carboxamide is COCCNC(=O)[C@H]1C[C@H](NC(=O)c2ccc(-n3ccccc3=O)cc2)[C@H](NC(=O)c2ccc(Cl)s2)C1.
What is the InChIKey of 5-chloro-N-[(1R,2S,4S)-4-(2-methoxyethylcarbamoyl)-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]cyclopentyl]thiophene-2-carboxamide?
The InChIKey is FOTAAGYZMUUXRR-YSIASYRMSA-N. The full InChI is InChI=1S/C26H27ClN4O5S/c1-36-13-11-28-24(33)17-14-19(20(15-17)30-26(35)21-9-10-22(27)37-21)29-25(34)16-5-7-18(8-6-16)31-12-3-2-4-23(31)32/h2-10,12,17,19-20H,11,13-15H2,1H3,(H,28,33)(H,29,34)(H,30,35)/t17-,19-,20+/m0/s1.
What are the key properties of 5-chloro-N-[(1R,2S,4S)-4-(2-methoxyethylcarbamoyl)-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]cyclopentyl]thiophene-2-carboxamide?
5-chloro-N-[(1R,2S,4S)-4-(2-methoxyethylcarbamoyl)-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]cyclopentyl]thiophene-2-carboxamide has a molecular weight of 543.05 g/mol, XLogP of 2.62, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(1R,2S,4S)-4-(2-methoxyethylcarbamoyl)-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]cyclopentyl]thiophene-2-carboxamide is sourced from PubChem (CID 11157000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).