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

C25H19N3O3S — CID 1009130

IUPACethyl 4-cyano-3-methyl-5-[(2-phenylquinoline-4-carbonyl)amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c(C#N)c1C
InChIInChI=1S/C25H19N3O3S/c1-3-31-25(30)22-15(2)19(14-26)24(32-22)28-23(29)18-13-21(16-9-5-4-6-10-16)27-20-12-8-7-11-17(18)20/h4-13H,3H2,1-2H3,(H,28,29)
InChIKeyHXEHNYSFNSVPOV-UHFFFAOYSA-N
MW441.51 g/mol
LogP5.57
Rot. Bonds5

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

ethyl 4-cyano-3-methyl-5-[(2-phenylquinoline-4-carbonyl)amino]thiophene-2-carboxylate (PubChem CID 1009130) has the molecular formula C25H19N3O3S and a molecular weight of 441.51 g/mol. Its IUPAC name is ethyl 4-cyano-3-methyl-5-[(2-phenylquinoline-4-carbonyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-3-methyl-5-[(2-phenylquinoline-4-carbonyl)amino]thiophene-2-carboxylate
PubChem CID1009130
Molecular FormulaC25H19N3O3S
Molecular Weight441.51 g/mol
Exact Mass441.11
IUPAC Nameethyl 4-cyano-3-methyl-5-[(2-phenylquinoline-4-carbonyl)amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c(C#N)c1C
InChIInChI=1S/C25H19N3O3S/c1-3-31-25(30)22-15(2)19(14-26)24(32-22)28-23(29)18-13-21(16-9-5-4-6-10-16)27-20-12-8-7-11-17(18)20/h4-13H,3H2,1-2H3,(H,28,29)
InChIKeyHXEHNYSFNSVPOV-UHFFFAOYSA-N
XLogP5.57
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.51
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-cyanothiophen-2-yl)-2-methylquinoline-4-carboxamide
CID 2525578
Methyl 4-cyano-3-methyl-5-{[(2-phenyl-4-quinolinyl)carbonyl]amino}-2-thiophenecarboxylate
CID 1009439
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
[2-(4-carbamoylanilino)-2-oxoethyl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 15944935
(2-anilino-2-oxoethyl) (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 15945244
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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-3-methyl-5-[(2-phenylquinoline-4-carbonyl)amino]thiophene-2-carboxylate?
The IUPAC name of ethyl 4-cyano-3-methyl-5-[(2-phenylquinoline-4-carbonyl)amino]thiophene-2-carboxylate (CID 1009130) is ethyl 4-cyano-3-methyl-5-[(2-phenylquinoline-4-carbonyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-3-methyl-5-[(2-phenylquinoline-4-carbonyl)amino]thiophene-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-3-methyl-5-[(2-phenylquinoline-4-carbonyl)amino]thiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c(C#N)c1C.
What is the InChIKey of ethyl 4-cyano-3-methyl-5-[(2-phenylquinoline-4-carbonyl)amino]thiophene-2-carboxylate?
The InChIKey is HXEHNYSFNSVPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O3S/c1-3-31-25(30)22-15(2)19(14-26)24(32-22)28-23(29)18-13-21(16-9-5-4-6-10-16)27-20-12-8-7-11-17(18)20/h4-13H,3H2,1-2H3,(H,28,29).
What are the key properties of ethyl 4-cyano-3-methyl-5-[(2-phenylquinoline-4-carbonyl)amino]thiophene-2-carboxylate?
ethyl 4-cyano-3-methyl-5-[(2-phenylquinoline-4-carbonyl)amino]thiophene-2-carboxylate has a molecular weight of 441.51 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-3-methyl-5-[(2-phenylquinoline-4-carbonyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 1009130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).