[1-[(3-cyano-5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-1-oxobutan-2-yl] pyridine-4-carboxylate

C19H19N3O5S — CID 23972366

IUPAC[1-[(3-cyano-5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-1-oxobutan-2-yl] pyridine-4-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C(CC)OC(=O)c2ccncc2)c(C#N)c1C
InChIInChI=1S/C19H19N3O5S/c1-4-14(27-18(24)12-6-8-21-9-7-12)16(23)22-17-13(10-20)11(3)15(28-17)19(25)26-5-2/h6-9,14H,4-5H2,1-3H3,(H,22,23)
InChIKeyFLBZATBNSFHNRN-UHFFFAOYSA-N
MW401.44 g/mol
LogP3.07
Rot. Bonds7

About [1-[(3-cyano-5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-1-oxobutan-2-yl] pyridine-4-carboxylate

[1-[(3-cyano-5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-1-oxobutan-2-yl] pyridine-4-carboxylate (PubChem CID 23972366) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is [1-[(3-cyano-5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-1-oxobutan-2-yl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[1-[(3-cyano-5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-1-oxobutan-2-yl] pyridine-4-carboxylate
PubChem CID23972366
Molecular FormulaC19H19N3O5S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC Name[1-[(3-cyano-5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-1-oxobutan-2-yl] pyridine-4-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C(CC)OC(=O)c2ccncc2)c(C#N)c1C
InChIInChI=1S/C19H19N3O5S/c1-4-14(27-18(24)12-6-8-21-9-7-12)16(23)22-17-13(10-20)11(3)15(28-17)19(25)26-5-2/h6-9,14H,4-5H2,1-3H3,(H,22,23)
InChIKeyFLBZATBNSFHNRN-UHFFFAOYSA-N
XLogP3.07
TPSA118.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [1-[(3-cyano-5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-1-oxobutan-2-yl] pyridine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[1-[(3-cyano-5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 23999884
ethyl 4-cyano-3-methyl-5-[(4-propan-2-ylbenzoyl)amino]thiophene-2-carboxylate
CID 1406483
ethyl 4-cyano-5-[(4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 2672014
ethyl 4-cyano-5-(2-ethylhexanoylamino)-3-methylthiophene-2-carboxylate
CID 4527062
ethyl 5-[(6-chloropyridine-3-carbonyl)amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 71580268
diethyl 3-methyl-5-(pyridine-4-carbonylamino)thiophene-2,4-dicarboxylate
CID 1112428
ethyl 4-cyano-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate
CID 731725
ethyl 4-cyano-3-methyl-5-[[4-(pyrazol-1-ylmethyl)benzoyl]amino]thiophene-2-carboxylate
CID 55502906
ethyl 4-cyano-5-[2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]butanoylamino]-3-methylthiophene-2-carboxylate
CID 23829585
ethyl 4-cyano-3-methyl-5-[(2-thiophen-2-ylacetyl)amino]thiophene-2-carboxylate
CID 41340120
ethyl 4-cyano-3-methyl-5-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]thiophene-2-carboxylate
CID 23774614
ethyl 5-[2-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]butanoylamino]-4-cyano-3-methylthiophene-2-carboxylate
CID 23885643

Frequently Asked Questions

What is the IUPAC name of [1-[(3-cyano-5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-1-oxobutan-2-yl] pyridine-4-carboxylate?
The IUPAC name of [1-[(3-cyano-5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-1-oxobutan-2-yl] pyridine-4-carboxylate (CID 23972366) is [1-[(3-cyano-5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-1-oxobutan-2-yl] pyridine-4-carboxylate.
What is the SMILES notation for [1-[(3-cyano-5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-1-oxobutan-2-yl] pyridine-4-carboxylate?
The canonical SMILES for [1-[(3-cyano-5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-1-oxobutan-2-yl] pyridine-4-carboxylate is CCOC(=O)c1sc(NC(=O)C(CC)OC(=O)c2ccncc2)c(C#N)c1C.
What is the InChIKey of [1-[(3-cyano-5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-1-oxobutan-2-yl] pyridine-4-carboxylate?
The InChIKey is FLBZATBNSFHNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5S/c1-4-14(27-18(24)12-6-8-21-9-7-12)16(23)22-17-13(10-20)11(3)15(28-17)19(25)26-5-2/h6-9,14H,4-5H2,1-3H3,(H,22,23).
What are the key properties of [1-[(3-cyano-5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-1-oxobutan-2-yl] pyridine-4-carboxylate?
[1-[(3-cyano-5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-1-oxobutan-2-yl] pyridine-4-carboxylate has a molecular weight of 401.44 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-cyano-5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-1-oxobutan-2-yl] pyridine-4-carboxylate is sourced from PubChem (CID 23972366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).