5-chloro-N-[(3R,4S)-4-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]pyrrolidin-3-yl]thiophene-2-carboxamide

C21H19ClN4O3S — CID 11396607

IUPAC5-chloro-N-[(3R,4S)-4-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]pyrrolidin-3-yl]thiophene-2-carboxamide
SMILESO=C(N[C@H]1CNC[C@H]1NC(=O)c1ccc(Cl)s1)c1ccc(-n2ccccc2=O)cc1
InChIInChI=1S/C21H19ClN4O3S/c22-18-9-8-17(30-18)21(29)25-16-12-23-11-15(16)24-20(28)13-4-6-14(7-5-13)26-10-2-1-3-19(26)27/h1-10,15-16,23H,11-12H2,(H,24,28)(H,25,29)/t15-,16+/m0/s1
InChIKeyGSYSXJHCFFFCQE-JKSUJKDBSA-N
MW442.93 g/mol
LogP2.05
Rot. Bonds5

About 5-chloro-N-[(3R,4S)-4-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]pyrrolidin-3-yl]thiophene-2-carboxamide

5-chloro-N-[(3R,4S)-4-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]pyrrolidin-3-yl]thiophene-2-carboxamide (PubChem CID 11396607) has the molecular formula C21H19ClN4O3S and a molecular weight of 442.93 g/mol. Its IUPAC name is 5-chloro-N-[(3R,4S)-4-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]pyrrolidin-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(3R,4S)-4-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]pyrrolidin-3-yl]thiophene-2-carboxamide
PubChem CID11396607
Molecular FormulaC21H19ClN4O3S
Molecular Weight442.93 g/mol
Exact Mass442.09
IUPAC Name5-chloro-N-[(3R,4S)-4-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]pyrrolidin-3-yl]thiophene-2-carboxamide
SMILESO=C(N[C@H]1CNC[C@H]1NC(=O)c1ccc(Cl)s1)c1ccc(-n2ccccc2=O)cc1
InChIInChI=1S/C21H19ClN4O3S/c22-18-9-8-17(30-18)21(29)25-16-12-23-11-15(16)24-20(28)13-4-6-14(7-5-13)26-10-2-1-3-19(26)27/h1-10,15-16,23H,11-12H2,(H,24,28)(H,25,29)/t15-,16+/m0/s1
InChIKeyGSYSXJHCFFFCQE-JKSUJKDBSA-N
XLogP2.05
TPSA92.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.93
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3R,4S)-4-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]pyrrolidin-3-yl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[(3R,4S)-4-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]pyrrolidin-3-yl]thiophene-2-carboxamide (CID 11396607) is 5-chloro-N-[(3R,4S)-4-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]pyrrolidin-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(3R,4S)-4-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]pyrrolidin-3-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(3R,4S)-4-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]pyrrolidin-3-yl]thiophene-2-carboxamide is O=C(N[C@H]1CNC[C@H]1NC(=O)c1ccc(Cl)s1)c1ccc(-n2ccccc2=O)cc1.
What is the InChIKey of 5-chloro-N-[(3R,4S)-4-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]pyrrolidin-3-yl]thiophene-2-carboxamide?
The InChIKey is GSYSXJHCFFFCQE-JKSUJKDBSA-N. The full InChI is InChI=1S/C21H19ClN4O3S/c22-18-9-8-17(30-18)21(29)25-16-12-23-11-15(16)24-20(28)13-4-6-14(7-5-13)26-10-2-1-3-19(26)27/h1-10,15-16,23H,11-12H2,(H,24,28)(H,25,29)/t15-,16+/m0/s1.
What are the key properties of 5-chloro-N-[(3R,4S)-4-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]pyrrolidin-3-yl]thiophene-2-carboxamide?
5-chloro-N-[(3R,4S)-4-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]pyrrolidin-3-yl]thiophene-2-carboxamide has a molecular weight of 442.93 g/mol, XLogP of 2.05, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(3R,4S)-4-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]pyrrolidin-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 11396607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).