methyl 4-cyano-3-methyl-5-[(2-phenylquinoline-4-carbonyl)amino]thiophene-2-carboxylate

C24H17N3O3S — CID 1009439

IUPACmethyl 4-cyano-3-methyl-5-[(2-phenylquinoline-4-carbonyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c(C#N)c1C
InChIInChI=1S/C24H17N3O3S/c1-14-18(13-25)23(31-21(14)24(29)30-2)27-22(28)17-12-20(15-8-4-3-5-9-15)26-19-11-7-6-10-16(17)19/h3-12H,1-2H3,(H,27,28)
InChIKeyGLSVKWAKZYLJCD-UHFFFAOYSA-N
MW427.49 g/mol
LogP5.18
Rot. Bonds4

About methyl 4-cyano-3-methyl-5-[(2-phenylquinoline-4-carbonyl)amino]thiophene-2-carboxylate

methyl 4-cyano-3-methyl-5-[(2-phenylquinoline-4-carbonyl)amino]thiophene-2-carboxylate (PubChem CID 1009439) has the molecular formula C24H17N3O3S and a molecular weight of 427.49 g/mol. Its IUPAC name is methyl 4-cyano-3-methyl-5-[(2-phenylquinoline-4-carbonyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-cyano-3-methyl-5-[(2-phenylquinoline-4-carbonyl)amino]thiophene-2-carboxylate
PubChem CID1009439
Molecular FormulaC24H17N3O3S
Molecular Weight427.49 g/mol
Exact Mass427.10
IUPAC Namemethyl 4-cyano-3-methyl-5-[(2-phenylquinoline-4-carbonyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c(C#N)c1C
InChIInChI=1S/C24H17N3O3S/c1-14-18(13-25)23(31-21(14)24(29)30-2)27-22(28)17-12-20(15-8-4-3-5-9-15)26-19-11-7-6-10-16(17)19/h3-12H,1-2H3,(H,27,28)
InChIKeyGLSVKWAKZYLJCD-UHFFFAOYSA-N
XLogP5.18
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.49
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-cyano-3-methyl-5-[(2-phenylquinoline-4-carbonyl)amino]thiophene-2-carboxylate with MolForge

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Related Compounds

Methyl 2-thien-2-ylquinoline-4-carboxylate
CID 3577080
N-(3-cyanothiophen-2-yl)-2-methylquinoline-4-carboxamide
CID 2525578
Ethyl 4-cyano-3-methyl-5-{[(2-phenyl-4-quinolinyl)carbonyl]amino}-2-thiophenecarboxylate
CID 1009130
3-[[[2-(3-Methylphenyl)-4-quinolinyl]-oxomethyl]amino]-2-thiophenecarboxylic acid methyl ester
CID 1220098
Methyl 3-({[2-(4-methylphenyl)-4-quinolinyl]carbonyl}amino)-2-thiophenecarboxylate
CID 1008732
Methyl 5-(diethylcarbamoyl)-4-methyl-2-[[2-(5-methylthiophen-2-yl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
CID 1219756
Ethyl 4-cyano-3-methyl-5-({[2-(2-methylphenyl)-4-quinolinyl]carbonyl}amino)-2-thiophenecarboxylate
CID 1222047
Isopropyl 4-cyano-3-methyl-5-({[2-(2-methylphenyl)-4-quinolinyl]carbonyl}amino)-2-thiophenecarboxylate
CID 1740950
Ethyl 4-(2-(2-quinolylthio)acetylamino)benzoate
CID 1504962
Ethyl 3-[2-(5-chlorothiophen-2-YL)quinoline-4-amido]benzoate
CID 15989012
Methyl 3-({[2-(2,4-dimethylphenyl)-4-quinolinyl]carbonyl}amino)-2-thiophenecarboxylate
CID 1009537
Methyl 3-[[2-(2,5-dimethylphenyl)quinoline-4-carbonyl]amino]thiophene-2-carboxylate
CID 1012487

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-3-methyl-5-[(2-phenylquinoline-4-carbonyl)amino]thiophene-2-carboxylate?
The IUPAC name of methyl 4-cyano-3-methyl-5-[(2-phenylquinoline-4-carbonyl)amino]thiophene-2-carboxylate (CID 1009439) is methyl 4-cyano-3-methyl-5-[(2-phenylquinoline-4-carbonyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-cyano-3-methyl-5-[(2-phenylquinoline-4-carbonyl)amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 4-cyano-3-methyl-5-[(2-phenylquinoline-4-carbonyl)amino]thiophene-2-carboxylate is COC(=O)c1sc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c(C#N)c1C.
What is the InChIKey of methyl 4-cyano-3-methyl-5-[(2-phenylquinoline-4-carbonyl)amino]thiophene-2-carboxylate?
The InChIKey is GLSVKWAKZYLJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O3S/c1-14-18(13-25)23(31-21(14)24(29)30-2)27-22(28)17-12-20(15-8-4-3-5-9-15)26-19-11-7-6-10-16(17)19/h3-12H,1-2H3,(H,27,28).
What are the key properties of methyl 4-cyano-3-methyl-5-[(2-phenylquinoline-4-carbonyl)amino]thiophene-2-carboxylate?
methyl 4-cyano-3-methyl-5-[(2-phenylquinoline-4-carbonyl)amino]thiophene-2-carboxylate has a molecular weight of 427.49 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyano-3-methyl-5-[(2-phenylquinoline-4-carbonyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 1009439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).