ethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate

C17H18N4O3S — CID 658681

IUPACethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)C1c1ccncc1
InChIInChI=1S/C17H18N4O3S/c1-3-24-17(23)14-10(2)21-16(25-9-13(19)22)12(8-18)15(14)11-4-6-20-7-5-11/h4-7,15,21H,3,9H2,1-2H3,(H2,19,22)
InChIKeyPEUMQBPPVOHRQO-UHFFFAOYSA-N
MW358.42 g/mol
LogP1.56
Rot. Bonds6

About ethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate

ethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate (PubChem CID 658681) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is ethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate
PubChem CID658681
Molecular FormulaC17H18N4O3S
Molecular Weight358.42 g/mol
Exact Mass358.11
IUPAC Nameethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)C1c1ccncc1
InChIInChI=1S/C17H18N4O3S/c1-3-24-17(23)14-10(2)21-16(25-9-13(19)22)12(8-18)15(14)11-4-6-20-7-5-11/h4-7,15,21H,3,9H2,1-2H3,(H2,19,22)
InChIKeyPEUMQBPPVOHRQO-UHFFFAOYSA-N
XLogP1.56
TPSA118.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

8-{[(2-Cyanopyridin-3-Yl)methyl]sulfanyl}-6-Hydroxy-3,4-Dihydro-1h-Pyrano[3,4-C]pyridine-5-Carbonitrile
CID 53470409
5-cyano-2-methyl-6-methylsulfanyl-N-phenyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide
CID 2881454
Ethyl 5'-cyano-2'-phenyl-6'-(propylthio)-1',4'-dihydro-3,4'-bipyridine-3'-carboxylate
CID 2906313
Ethyl 6'-[(2-butoxy-2-oxoethyl)sulfanyl]-5'-cyano-2'-phenyl-1',4'-dihydro-3,4'-bipyridine-3'-carboxylate
CID 3437595
3-O-methyl 5-O-propan-2-yl 2,6-dimethyl-4-pyridin-4-yl-1,4-dihydropyridine-3,5-dicarboxylate
CID 13763239
5-Cyano-1,4-dihydro-6-methyl-2-[(4-pyridinylthio)methyl]-4-(2-trifluoromethylphenyl)pyridine-3-carboxylic acid ethyl ester
CID 14128483
5-cyano-2-methyl-6-{[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl}-N-phenyl-1,4-dihydro-4,4'-bipyridine-3-carboxamide
CID 658741
3-(Anilinocarbonyl)-5-cyano-6-{[2-(cyclopropylamino)-2-oxoethyl]sulfanyl}-2-methyl-1,4-dihydro-4,4'-bipyridine
CID 660138
Prop-2-enyl 5-cyano-6-[2-(ethoxycarbonylamino)-2-oxoethyl]sulfanyl-2-methyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate
CID 660278
6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-N-phenyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide
CID 2835622
Methylethyl 2,6-dimethyl-5-[(methylethyl)oxycarbonyl]-4-(4-pyridyl)-1,4-dihydr opyridine-3-carboxylate
CID 10383767
Ethyl 6-[(2-amino-2-oxoethyl)sulfanyl]-5-cyano-2-phenyl-1,4-dihydro-4,3'-bipyridine-3-carboxylate
CID 11948827

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate (CID 658681) is ethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate is CCOC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)C1c1ccncc1.
What is the InChIKey of ethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is PEUMQBPPVOHRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S/c1-3-24-17(23)14-10(2)21-16(25-9-13(19)22)12(8-18)15(14)11-4-6-20-7-5-11/h4-7,15,21H,3,9H2,1-2H3,(H2,19,22).
What are the key properties of ethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate?
ethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 358.42 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 658681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).