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

C26H21N3O3S — CID 1220055

IUPACethyl 4-cyano-3-methyl-5-[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)c(C#N)c1C
InChIInChI=1S/C26H21N3O3S/c1-4-32-26(31)23-16(3)20(14-27)25(33-23)29-24(30)19-13-22(17-11-9-15(2)10-12-17)28-21-8-6-5-7-18(19)21/h5-13H,4H2,1-3H3,(H,29,30)
InChIKeyRLWAJCPBASPTIT-UHFFFAOYSA-N
MW455.54 g/mol
LogP5.88
Rot. Bonds5

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

ethyl 4-cyano-3-methyl-5-[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-2-carboxylate (PubChem CID 1220055) has the molecular formula C26H21N3O3S and a molecular weight of 455.54 g/mol. Its IUPAC name is ethyl 4-cyano-3-methyl-5-[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-3-methyl-5-[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-2-carboxylate
PubChem CID1220055
Molecular FormulaC26H21N3O3S
Molecular Weight455.54 g/mol
Exact Mass455.13
IUPAC Nameethyl 4-cyano-3-methyl-5-[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)c(C#N)c1C
InChIInChI=1S/C26H21N3O3S/c1-4-32-26(31)23-16(3)20(14-27)25(33-23)29-24(30)19-13-22(17-11-9-15(2)10-12-17)28-21-8-6-5-7-18(19)21/h5-13H,4H2,1-3H3,(H,29,30)
InChIKeyRLWAJCPBASPTIT-UHFFFAOYSA-N
XLogP5.88
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.54
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

Ethyl 4-cyano-3-methyl-5-{[(2-phenyl-4-quinolinyl)carbonyl]amino}-2-thiophenecarboxylate
CID 1009130
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-anilino-2-oxoethyl) (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 15945244
2-(4-Methylphenyl)-2-oxoethyl 2-(2-thienyl)-4-quinolinecarboxylate
CID 1218251
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-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-2-carboxylate?
The IUPAC name of ethyl 4-cyano-3-methyl-5-[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-2-carboxylate (CID 1220055) is ethyl 4-cyano-3-methyl-5-[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-3-methyl-5-[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-3-methyl-5-[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)c(C#N)c1C.
What is the InChIKey of ethyl 4-cyano-3-methyl-5-[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-2-carboxylate?
The InChIKey is RLWAJCPBASPTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O3S/c1-4-32-26(31)23-16(3)20(14-27)25(33-23)29-24(30)19-13-22(17-11-9-15(2)10-12-17)28-21-8-6-5-7-18(19)21/h5-13H,4H2,1-3H3,(H,29,30).
What are the key properties of ethyl 4-cyano-3-methyl-5-[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-2-carboxylate?
ethyl 4-cyano-3-methyl-5-[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-2-carboxylate has a molecular weight of 455.54 g/mol, XLogP of 5.88, 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-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 1220055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).