N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2-(4-chlorophenyl)quinoline-4-carboxamide

C23H18ClN3O2S — CID 1220736

IUPACN-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2-(4-chlorophenyl)quinoline-4-carboxamide
SMILESCc1sc(NC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)c(C(N)=O)c1C
InChIInChI=1S/C23H18ClN3O2S/c1-12-13(2)30-23(20(12)21(25)28)27-22(29)17-11-19(14-7-9-15(24)10-8-14)26-18-6-4-3-5-16(17)18/h3-11H,1-2H3,(H2,25,28)(H,27,29)
InChIKeyZQVUZRLPMHNOFD-UHFFFAOYSA-N
MW435.94 g/mol
LogP5.58
Rot. Bonds4

About N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2-(4-chlorophenyl)quinoline-4-carboxamide

N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2-(4-chlorophenyl)quinoline-4-carboxamide (PubChem CID 1220736) has the molecular formula C23H18ClN3O2S and a molecular weight of 435.94 g/mol. Its IUPAC name is N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2-(4-chlorophenyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2-(4-chlorophenyl)quinoline-4-carboxamide
PubChem CID1220736
Molecular FormulaC23H18ClN3O2S
Molecular Weight435.94 g/mol
Exact Mass435.08
IUPAC NameN-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2-(4-chlorophenyl)quinoline-4-carboxamide
SMILESCc1sc(NC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)c(C(N)=O)c1C
InChIInChI=1S/C23H18ClN3O2S/c1-12-13(2)30-23(20(12)21(25)28)27-22(29)17-11-19(14-7-9-15(24)10-8-14)26-18-6-4-3-5-16(17)18/h3-11H,1-2H3,(H2,25,28)(H,27,29)
InChIKeyZQVUZRLPMHNOFD-UHFFFAOYSA-N
XLogP5.58
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.94
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-[(4-chlorophenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
CID 714286
N-(3-cyanothiophen-2-yl)-2-methylquinoline-4-carboxamide
CID 2525578
2-[(4-chlorophenyl)carbonyl]-5H,6H,7H,8H-thieno[2,3-b]quinolin-3-amine
CID 689248
N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2-(3-methylphenyl)quinoline-4-carboxamide
CID 1358604
3-amino-N-(3-chlorophenyl)-5-oxo-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 1420685
3-(Benzoylamino)-N-(4-chlorobenzyl)-4,5,6-trimethylthieno[2,3-B]pyridine-2-carboxamide
CID 4917517
3-amino-N-(2-methylphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 709531
3-Amino-4-(4-chlorophenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 1315700
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-(2,4-dimethylphenyl)-2-(2-thienyl)-4-quinolinecarboxamide
CID 998563
N-(4-chlorophenyl)-4-[2-(quinolin-4-yl)ethyl]-1,3-thiazole-5-carboxamide
CID 23644831

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2-(4-chlorophenyl)quinoline-4-carboxamide?
The IUPAC name of N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2-(4-chlorophenyl)quinoline-4-carboxamide (CID 1220736) is N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2-(4-chlorophenyl)quinoline-4-carboxamide.
What is the SMILES notation for N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2-(4-chlorophenyl)quinoline-4-carboxamide?
The canonical SMILES for N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2-(4-chlorophenyl)quinoline-4-carboxamide is Cc1sc(NC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)c(C(N)=O)c1C.
What is the InChIKey of N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2-(4-chlorophenyl)quinoline-4-carboxamide?
The InChIKey is ZQVUZRLPMHNOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O2S/c1-12-13(2)30-23(20(12)21(25)28)27-22(29)17-11-19(14-7-9-15(24)10-8-14)26-18-6-4-3-5-16(17)18/h3-11H,1-2H3,(H2,25,28)(H,27,29).
What are the key properties of N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2-(4-chlorophenyl)quinoline-4-carboxamide?
N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2-(4-chlorophenyl)quinoline-4-carboxamide has a molecular weight of 435.94 g/mol, XLogP of 5.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2-(4-chlorophenyl)quinoline-4-carboxamide is sourced from PubChem (CID 1220736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).