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

C18H17N3O5S — CID 23999884

IUPAC[1-[(3-cyano-5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-1-oxopropan-2-yl] pyridine-3-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C(C)OC(=O)c2cccnc2)c(C#N)c1C
InChIInChI=1S/C18H17N3O5S/c1-4-25-18(24)14-10(2)13(8-19)16(27-14)21-15(22)11(3)26-17(23)12-6-5-7-20-9-12/h5-7,9,11H,4H2,1-3H3,(H,21,22)
InChIKeyOANPTOMUNZNZLN-UHFFFAOYSA-N
MW387.42 g/mol
LogP2.68
Rot. Bonds6

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

[1-[(3-cyano-5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-1-oxopropan-2-yl] pyridine-3-carboxylate (PubChem CID 23999884) has the molecular formula C18H17N3O5S and a molecular weight of 387.42 g/mol. Its IUPAC name is [1-[(3-cyano-5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-1-oxopropan-2-yl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[1-[(3-cyano-5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-1-oxopropan-2-yl] pyridine-3-carboxylate
PubChem CID23999884
Molecular FormulaC18H17N3O5S
Molecular Weight387.42 g/mol
Exact Mass387.09
IUPAC Name[1-[(3-cyano-5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-1-oxopropan-2-yl] pyridine-3-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C(C)OC(=O)c2cccnc2)c(C#N)c1C
InChIInChI=1S/C18H17N3O5S/c1-4-25-18(24)14-10(2)13(8-19)16(27-14)21-15(22)11(3)26-17(23)12-6-5-7-20-9-12/h5-7,9,11H,4H2,1-3H3,(H,21,22)
InChIKeyOANPTOMUNZNZLN-UHFFFAOYSA-N
XLogP2.68
TPSA118.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

[1-[(3-cyano-5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-1-oxobutan-2-yl] pyridine-4-carboxylate
CID 23972366
[1-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 23888091
ethyl 4-cyano-3-methyl-5-[(4-propan-2-ylbenzoyl)amino]thiophene-2-carboxylate
CID 1406483
ethyl 5-[(6-chloropyridine-3-carbonyl)amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 71580268
ethyl 4-cyano-5-[(4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 2672014
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
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 2355110
[(2R)-1-anilino-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 9413930
ethyl 4-cyano-5-(2-ethylhexanoylamino)-3-methylthiophene-2-carboxylate
CID 4527062
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 23915988
ethyl 4-cyano-3-methyl-5-[(2-thiophen-2-ylacetyl)amino]thiophene-2-carboxylate
CID 41340120

Frequently Asked Questions

What is the IUPAC name of [1-[(3-cyano-5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-1-oxopropan-2-yl] pyridine-3-carboxylate?
The IUPAC name of [1-[(3-cyano-5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-1-oxopropan-2-yl] pyridine-3-carboxylate (CID 23999884) is [1-[(3-cyano-5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-1-oxopropan-2-yl] pyridine-3-carboxylate.
What is the SMILES notation for [1-[(3-cyano-5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-1-oxopropan-2-yl] pyridine-3-carboxylate?
The canonical SMILES for [1-[(3-cyano-5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-1-oxopropan-2-yl] pyridine-3-carboxylate is CCOC(=O)c1sc(NC(=O)C(C)OC(=O)c2cccnc2)c(C#N)c1C.
What is the InChIKey of [1-[(3-cyano-5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-1-oxopropan-2-yl] pyridine-3-carboxylate?
The InChIKey is OANPTOMUNZNZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5S/c1-4-25-18(24)14-10(2)13(8-19)16(27-14)21-15(22)11(3)26-17(23)12-6-5-7-20-9-12/h5-7,9,11H,4H2,1-3H3,(H,21,22).
What are the key properties of [1-[(3-cyano-5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-1-oxopropan-2-yl] pyridine-3-carboxylate?
[1-[(3-cyano-5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-1-oxopropan-2-yl] pyridine-3-carboxylate has a molecular weight of 387.42 g/mol, XLogP of 2.68, 6 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-oxopropan-2-yl] pyridine-3-carboxylate is sourced from PubChem (CID 23999884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).