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

C22H20N4O3S — CID 11948827

IUPACethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)NC(SCC(N)=O)=C(C#N)C1c1cccnc1
InChIInChI=1S/C22H20N4O3S/c1-2-29-22(28)19-18(15-9-6-10-25-12-15)16(11-23)21(30-13-17(24)27)26-20(19)14-7-4-3-5-8-14/h3-10,12,18,26H,2,13H2,1H3,(H2,24,27)
InChIKeyQKQVOSIYEOZXKK-UHFFFAOYSA-N
MW420.49 g/mol
LogP2.70
Rot. Bonds7

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

ethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate (PubChem CID 11948827) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is ethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate
PubChem CID11948827
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC Nameethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)NC(SCC(N)=O)=C(C#N)C1c1cccnc1
InChIInChI=1S/C22H20N4O3S/c1-2-29-22(28)19-18(15-9-6-10-25-12-15)16(11-23)21(30-13-17(24)27)26-20(19)14-7-4-3-5-8-14/h3-10,12,18,26H,2,13H2,1H3,(H2,24,27)
InChIKeyQKQVOSIYEOZXKK-UHFFFAOYSA-N
XLogP2.70
TPSA118.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate (CID 11948827) is ethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate is CCOC(=O)C1=C(c2ccccc2)NC(SCC(N)=O)=C(C#N)C1c1cccnc1.
What is the InChIKey of ethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is QKQVOSIYEOZXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S/c1-2-29-22(28)19-18(15-9-6-10-25-12-15)16(11-23)21(30-13-17(24)27)26-20(19)14-7-4-3-5-8-14/h3-10,12,18,26H,2,13H2,1H3,(H2,24,27).
What are the key properties of ethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate?
ethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 420.49 g/mol, XLogP of 2.70, 7 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-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 11948827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).