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

C16H16N4O3S — CID 15256421

IUPACmethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)C1c1ccncc1
InChIInChI=1S/C16H16N4O3S/c1-9-13(16(22)23-2)14(10-3-5-19-6-4-10)11(7-17)15(20-9)24-8-12(18)21/h3-6,14,20H,8H2,1-2H3,(H2,18,21)
InChIKeyVUVQESBBOZWGOX-UHFFFAOYSA-N
MW344.40 g/mol
LogP1.17
Rot. Bonds5

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

methyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate (PubChem CID 15256421) has the molecular formula C16H16N4O3S and a molecular weight of 344.40 g/mol. Its IUPAC name is methyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate
PubChem CID15256421
Molecular FormulaC16H16N4O3S
Molecular Weight344.40 g/mol
Exact Mass344.09
IUPAC Namemethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)C1c1ccncc1
InChIInChI=1S/C16H16N4O3S/c1-9-13(16(22)23-2)14(10-3-5-19-6-4-10)11(7-17)15(20-9)24-8-12(18)21/h3-6,14,20H,8H2,1-2H3,(H2,18,21)
InChIKeyVUVQESBBOZWGOX-UHFFFAOYSA-N
XLogP1.17
TPSA118.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

prop-2-enyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
CID 3160938
2-[[(4S)-5-acetyl-3-cyano-6-methyl-4-pyridin-3-yl-1,4-dihydropyridin-2-yl]sulfanyl]acetamide
CID 868181
ethyl (4R)-5-cyano-4-(4-methoxycarbonylphenyl)-6-(2-methoxy-2-oxoethyl)sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 1003309
2-methoxyethyl 6-(2-amino-2-oxoethyl)sulfanyl-4-(2-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 3160940
(4S)-6-benzylsulfanyl-5-cyano-2-methyl-N-phenyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide
CID 1121527
(4S)-5-cyano-2-methyl-N-phenyl-6-propylsulfanyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide
CID 34317961
ethyl (4S)-6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 29178985
(4R)-6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-4-(furan-3-yl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide
CID 51398629
methyl 5-cyano-4-(2-fluorophenyl)-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate
CID 2941805
(4R)-5-cyano-2-methyl-N,4-diphenyl-6-(pyridin-4-ylmethylsulfanyl)-1,4-dihydropyridine-3-carboxamide
CID 1005366
(4R)-5-cyano-2-methyl-6-methylsulfanyl-N-phenyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide
CID 1121512
(4S)-5-cyano-2-methyl-6-methylsulfanyl-N-phenyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide
CID 1121515

Frequently Asked Questions

What is the IUPAC name of methyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of methyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate (CID 15256421) is methyl 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 methyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for methyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate is COC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)C1c1ccncc1.
What is the InChIKey of methyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is VUVQESBBOZWGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S/c1-9-13(16(22)23-2)14(10-3-5-19-6-4-10)11(7-17)15(20-9)24-8-12(18)21/h3-6,14,20H,8H2,1-2H3,(H2,18,21).
What are the key properties of methyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate?
methyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 344.40 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 15256421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).