ethyl 5-[[2-(3-cyano-4-oxoquinolin-1-yl)acetyl]amino]-3-methylthiophene-2-carboxylate

C20H17N3O4S — CID 51135504

IUPACethyl 5-[[2-(3-cyano-4-oxoquinolin-1-yl)acetyl]amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)Cn2cc(C#N)c(=O)c3ccccc32)cc1C
InChIInChI=1S/C20H17N3O4S/c1-3-27-20(26)19-12(2)8-17(28-19)22-16(24)11-23-10-13(9-21)18(25)14-6-4-5-7-15(14)23/h4-8,10H,3,11H2,1-2H3,(H,22,24)
InChIKeyQBMFGOKUCRMICC-UHFFFAOYSA-N
MW395.44 g/mol
LogP3.06
Rot. Bonds5

About ethyl 5-[[2-(3-cyano-4-oxoquinolin-1-yl)acetyl]amino]-3-methylthiophene-2-carboxylate

ethyl 5-[[2-(3-cyano-4-oxoquinolin-1-yl)acetyl]amino]-3-methylthiophene-2-carboxylate (PubChem CID 51135504) has the molecular formula C20H17N3O4S and a molecular weight of 395.44 g/mol. Its IUPAC name is ethyl 5-[[2-(3-cyano-4-oxoquinolin-1-yl)acetyl]amino]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-(3-cyano-4-oxoquinolin-1-yl)acetyl]amino]-3-methylthiophene-2-carboxylate
PubChem CID51135504
Molecular FormulaC20H17N3O4S
Molecular Weight395.44 g/mol
Exact Mass395.09
IUPAC Nameethyl 5-[[2-(3-cyano-4-oxoquinolin-1-yl)acetyl]amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)Cn2cc(C#N)c(=O)c3ccccc32)cc1C
InChIInChI=1S/C20H17N3O4S/c1-3-27-20(26)19-12(2)8-17(28-19)22-16(24)11-23-10-13(9-21)18(25)14-6-4-5-7-15(14)23/h4-8,10H,3,11H2,1-2H3,(H,22,24)
InChIKeyQBMFGOKUCRMICC-UHFFFAOYSA-N
XLogP3.06
TPSA101.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 5-[[2-(3-cyano-4-oxoquinolin-1-yl)acetyl]amino]-3-methylthiophene-2-carboxylate with MolForge

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Related Compounds

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ethyl 5-[[2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-methylthiophene-2-carboxylate
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2-(3-cyanoindol-1-yl)-N-(2-ethoxyphenyl)acetamide
CID 46858731
ethyl 5-[[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]amino]-3-methylthiophene-2-carboxylate
CID 55830976
ethyl 5-[[2-[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethoxy]acetyl]amino]-3-methylthiophene-2-carboxylate
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ethyl 5-[[2-(2-ethoxy-2-oxoethyl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-(3-cyano-4-oxoquinolin-1-yl)acetyl]amino]-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-[[2-(3-cyano-4-oxoquinolin-1-yl)acetyl]amino]-3-methylthiophene-2-carboxylate (CID 51135504) is ethyl 5-[[2-(3-cyano-4-oxoquinolin-1-yl)acetyl]amino]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[[2-(3-cyano-4-oxoquinolin-1-yl)acetyl]amino]-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[[2-(3-cyano-4-oxoquinolin-1-yl)acetyl]amino]-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)Cn2cc(C#N)c(=O)c3ccccc32)cc1C.
What is the InChIKey of ethyl 5-[[2-(3-cyano-4-oxoquinolin-1-yl)acetyl]amino]-3-methylthiophene-2-carboxylate?
The InChIKey is QBMFGOKUCRMICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4S/c1-3-27-20(26)19-12(2)8-17(28-19)22-16(24)11-23-10-13(9-21)18(25)14-6-4-5-7-15(14)23/h4-8,10H,3,11H2,1-2H3,(H,22,24).
What are the key properties of ethyl 5-[[2-(3-cyano-4-oxoquinolin-1-yl)acetyl]amino]-3-methylthiophene-2-carboxylate?
ethyl 5-[[2-(3-cyano-4-oxoquinolin-1-yl)acetyl]amino]-3-methylthiophene-2-carboxylate has a molecular weight of 395.44 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-(3-cyano-4-oxoquinolin-1-yl)acetyl]amino]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 51135504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).