2-(5-chlorothiophen-2-yl)-N-[[4-(dimethylcarbamoyl)phenyl]methyl]quinoline-4-carboxamide

C24H20ClN3O2S — CID 22110368

IUPAC2-(5-chlorothiophen-2-yl)-N-[[4-(dimethylcarbamoyl)phenyl]methyl]quinoline-4-carboxamide
SMILESCN(C)C(=O)c1ccc(CNC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)cc1
InChIInChI=1S/C24H20ClN3O2S/c1-28(2)24(30)16-9-7-15(8-10-16)14-26-23(29)18-13-20(21-11-12-22(25)31-21)27-19-6-4-3-5-17(18)19/h3-13H,14H2,1-2H3,(H,26,29)
InChIKeyHRJADSKSNJFBSJ-UHFFFAOYSA-N
MW449.96 g/mol
LogP5.25
Rot. Bonds5

About 2-(5-chlorothiophen-2-yl)-N-[[4-(dimethylcarbamoyl)phenyl]methyl]quinoline-4-carboxamide

2-(5-chlorothiophen-2-yl)-N-[[4-(dimethylcarbamoyl)phenyl]methyl]quinoline-4-carboxamide (PubChem CID 22110368) has the molecular formula C24H20ClN3O2S and a molecular weight of 449.96 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)-N-[[4-(dimethylcarbamoyl)phenyl]methyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(5-chlorothiophen-2-yl)-N-[[4-(dimethylcarbamoyl)phenyl]methyl]quinoline-4-carboxamide
PubChem CID22110368
Molecular FormulaC24H20ClN3O2S
Molecular Weight449.96 g/mol
Exact Mass449.10
IUPAC Name2-(5-chlorothiophen-2-yl)-N-[[4-(dimethylcarbamoyl)phenyl]methyl]quinoline-4-carboxamide
SMILESCN(C)C(=O)c1ccc(CNC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)cc1
InChIInChI=1S/C24H20ClN3O2S/c1-28(2)24(30)16-9-7-15(8-10-16)14-26-23(29)18-13-20(21-11-12-22(25)31-21)27-19-6-4-3-5-17(18)19/h3-13H,14H2,1-2H3,(H,26,29)
InChIKeyHRJADSKSNJFBSJ-UHFFFAOYSA-N
XLogP5.25
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.96
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-(dimethylcarbamoyl)phenyl]methyl]-2-(4-fluorophenyl)quinoline-4-carboxamide
CID 46541669
2-(5-chlorothiophen-2-yl)-N-[3-[[2-(5-chlorothiophen-2-yl)quinoline-4-carbonyl]amino]propyl]quinoline-4-carboxamide
CID 3689968
2-(5-chlorothiophen-2-yl)-N-(thiophen-2-ylmethyl)quinoline-4-carboxamide
CID 1010569
2-(5-chlorothiophen-2-yl)-N-pentylquinoline-4-carboxamide
CID 4163216
2-(5-chlorothiophen-2-yl)-N-[(4-ethylphenyl)methyl]-N-methylquinoline-4-carboxamide
CID 7535473
2-(5-chlorothiophen-2-yl)-N-phenylmethoxyquinoline-4-carboxamide
CID 18229256
2-(5-chlorothiophen-2-yl)-N-(2-ethylphenyl)quinoline-4-carboxamide
CID 3457981
2-(5-chlorothiophen-2-yl)-N-(oxolan-2-ylmethyl)quinoline-4-carboxamide
CID 2862861
2-(5-chlorothiophen-2-yl)-N-(3-methylphenyl)quinoline-4-carboxamide
CID 1219796
N-(4-anilinophenyl)-2-(5-chlorothiophen-2-yl)quinoline-4-carboxamide
CID 4155187
2-(5-chlorothiophen-2-yl)-N-(2,4-dimethylphenyl)quinoline-4-carboxamide
CID 4183460
2-(5-chlorothiophen-2-yl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-methylquinoline-4-carboxamide
CID 18160155

Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorothiophen-2-yl)-N-[[4-(dimethylcarbamoyl)phenyl]methyl]quinoline-4-carboxamide?
The IUPAC name of 2-(5-chlorothiophen-2-yl)-N-[[4-(dimethylcarbamoyl)phenyl]methyl]quinoline-4-carboxamide (CID 22110368) is 2-(5-chlorothiophen-2-yl)-N-[[4-(dimethylcarbamoyl)phenyl]methyl]quinoline-4-carboxamide.
What is the SMILES notation for 2-(5-chlorothiophen-2-yl)-N-[[4-(dimethylcarbamoyl)phenyl]methyl]quinoline-4-carboxamide?
The canonical SMILES for 2-(5-chlorothiophen-2-yl)-N-[[4-(dimethylcarbamoyl)phenyl]methyl]quinoline-4-carboxamide is CN(C)C(=O)c1ccc(CNC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)cc1.
What is the InChIKey of 2-(5-chlorothiophen-2-yl)-N-[[4-(dimethylcarbamoyl)phenyl]methyl]quinoline-4-carboxamide?
The InChIKey is HRJADSKSNJFBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O2S/c1-28(2)24(30)16-9-7-15(8-10-16)14-26-23(29)18-13-20(21-11-12-22(25)31-21)27-19-6-4-3-5-17(18)19/h3-13H,14H2,1-2H3,(H,26,29).
What are the key properties of 2-(5-chlorothiophen-2-yl)-N-[[4-(dimethylcarbamoyl)phenyl]methyl]quinoline-4-carboxamide?
2-(5-chlorothiophen-2-yl)-N-[[4-(dimethylcarbamoyl)phenyl]methyl]quinoline-4-carboxamide has a molecular weight of 449.96 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chlorothiophen-2-yl)-N-[[4-(dimethylcarbamoyl)phenyl]methyl]quinoline-4-carboxamide is sourced from PubChem (CID 22110368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).