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

C24H21N3O2S — CID 1358604

IUPACN-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2-(3-methylphenyl)quinoline-4-carboxamide
SMILESCc1cccc(-c2cc(C(=O)Nc3sc(C)c(C)c3C(N)=O)c3ccccc3n2)c1
InChIInChI=1S/C24H21N3O2S/c1-13-7-6-8-16(11-13)20-12-18(17-9-4-5-10-19(17)26-20)23(29)27-24-21(22(25)28)14(2)15(3)30-24/h4-12H,1-3H3,(H2,25,28)(H,27,29)
InChIKeyQGPGSBQJJPTHDE-UHFFFAOYSA-N
MW415.52 g/mol
LogP5.24
Rot. Bonds4

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

N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2-(3-methylphenyl)quinoline-4-carboxamide (PubChem CID 1358604) has the molecular formula C24H21N3O2S and a molecular weight of 415.52 g/mol. Its IUPAC name is N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2-(3-methylphenyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2-(3-methylphenyl)quinoline-4-carboxamide
PubChem CID1358604
Molecular FormulaC24H21N3O2S
Molecular Weight415.52 g/mol
Exact Mass415.14
IUPAC NameN-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2-(3-methylphenyl)quinoline-4-carboxamide
SMILESCc1cccc(-c2cc(C(=O)Nc3sc(C)c(C)c3C(N)=O)c3ccccc3n2)c1
InChIInChI=1S/C24H21N3O2S/c1-13-7-6-8-16(11-13)20-12-18(17-9-4-5-10-19(17)26-20)23(29)27-24-21(22(25)28)14(2)15(3)30-24/h4-12H,1-3H3,(H2,25,28)(H,27,29)
InChIKeyQGPGSBQJJPTHDE-UHFFFAOYSA-N
XLogP5.24
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.52
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2-(3-methylphenyl)quinoline-4-carboxamide?
The IUPAC name of N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2-(3-methylphenyl)quinoline-4-carboxamide (CID 1358604) is N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2-(3-methylphenyl)quinoline-4-carboxamide.
What is the SMILES notation for N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2-(3-methylphenyl)quinoline-4-carboxamide?
The canonical SMILES for N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2-(3-methylphenyl)quinoline-4-carboxamide is Cc1cccc(-c2cc(C(=O)Nc3sc(C)c(C)c3C(N)=O)c3ccccc3n2)c1.
What is the InChIKey of N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2-(3-methylphenyl)quinoline-4-carboxamide?
The InChIKey is QGPGSBQJJPTHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O2S/c1-13-7-6-8-16(11-13)20-12-18(17-9-4-5-10-19(17)26-20)23(29)27-24-21(22(25)28)14(2)15(3)30-24/h4-12H,1-3H3,(H2,25,28)(H,27,29).
What are the key properties of N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2-(3-methylphenyl)quinoline-4-carboxamide?
N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2-(3-methylphenyl)quinoline-4-carboxamide has a molecular weight of 415.52 g/mol, XLogP of 5.24, 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-(3-methylphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 1358604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).