2-(5-chlorothiophen-2-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)quinoline-4-carboxamide

C25H19ClN4O2S — CID 1009400

IUPAC2-(5-chlorothiophen-2-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)quinoline-4-carboxamide
SMILESCc1c(NC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C25H19ClN4O2S/c1-15-23(25(32)30(29(15)2)16-8-4-3-5-9-16)28-24(31)18-14-20(21-12-13-22(26)33-21)27-19-11-7-6-10-17(18)19/h3-14H,1-2H3,(H,28,31)
InChIKeyWQSSXPBMXQEVKF-UHFFFAOYSA-N
MW474.97 g/mol
LogP5.67
Rot. Bonds4

About 2-(5-chlorothiophen-2-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)quinoline-4-carboxamide

2-(5-chlorothiophen-2-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)quinoline-4-carboxamide (PubChem CID 1009400) has the molecular formula C25H19ClN4O2S and a molecular weight of 474.97 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(5-chlorothiophen-2-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)quinoline-4-carboxamide
PubChem CID1009400
Molecular FormulaC25H19ClN4O2S
Molecular Weight474.97 g/mol
Exact Mass474.09
IUPAC Name2-(5-chlorothiophen-2-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)quinoline-4-carboxamide
SMILESCc1c(NC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C25H19ClN4O2S/c1-15-23(25(32)30(29(15)2)16-8-4-3-5-9-16)28-24(31)18-14-20(21-12-13-22(26)33-21)27-19-11-7-6-10-17(18)19/h3-14H,1-2H3,(H,28,31)
InChIKeyWQSSXPBMXQEVKF-UHFFFAOYSA-N
XLogP5.67
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.97
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(diethylamino)ethyl]-2-thiophen-2-ylquinoline-4-carboxamide
CID 2052939
N-[2-(dimethylamino)ethyl]-2-thiophen-2-ylquinoline-4-carboxamide
CID 2351889
N-[2-(diethylamino)ethyl]-2-thiophen-3-ylquinoline-4-carboxamide
CID 155511608
2-(5-chlorothiophen-2-yl)-N-[2-(diethylamino)ethyl]quinoline-4-carboxamide
CID 155536571
2-(5-Chloro-2-thienyl)-4-[(4-ethyl-1-piperazinyl)carbonyl]quinoline
CID 1223084
N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2-(4-chlorophenyl)quinoline-4-carboxamide
CID 1220736
2-(5-chlorothiophen-2-yl)-N-(4-methylpiperazin-1-yl)quinoline-4-carboxamide
CID 1222490
3-methyl-2-phenyl-N-(2-thienylmethyl)-4-quinolinecarboxamide
CID 2168482
N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-(5-ethyl-2-thienyl)-4-quinolinecarboxamide
CID 2220885
Methyl 1-[2-(5-chlorothiophen-2-yl)quinoline-4-carbonyl]piperidine-4-carboxylate
CID 2412068
2-(5-chlorothiophen-2-yl)-N-(2-ethylphenyl)quinoline-4-carboxamide
CID 3457981
N-(Butan-2-YL)-2-[(3-chlorophenyl)sulfanyl]quinoline-4-carboxamide
CID 4077176

Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorothiophen-2-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)quinoline-4-carboxamide?
The IUPAC name of 2-(5-chlorothiophen-2-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)quinoline-4-carboxamide (CID 1009400) is 2-(5-chlorothiophen-2-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)quinoline-4-carboxamide.
What is the SMILES notation for 2-(5-chlorothiophen-2-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)quinoline-4-carboxamide?
The canonical SMILES for 2-(5-chlorothiophen-2-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)quinoline-4-carboxamide is Cc1c(NC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 2-(5-chlorothiophen-2-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)quinoline-4-carboxamide?
The InChIKey is WQSSXPBMXQEVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN4O2S/c1-15-23(25(32)30(29(15)2)16-8-4-3-5-9-16)28-24(31)18-14-20(21-12-13-22(26)33-21)27-19-11-7-6-10-17(18)19/h3-14H,1-2H3,(H,28,31).
What are the key properties of 2-(5-chlorothiophen-2-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)quinoline-4-carboxamide?
2-(5-chlorothiophen-2-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)quinoline-4-carboxamide has a molecular weight of 474.97 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chlorothiophen-2-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)quinoline-4-carboxamide is sourced from PubChem (CID 1009400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).