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

C16H17N3O3S2 — CID 3531348

IUPACethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)C1c1cccs1
InChIInChI=1S/C16H17N3O3S2/c1-3-22-16(21)13-9(2)19-15(24-8-12(18)20)10(7-17)14(13)11-5-4-6-23-11/h4-6,14,19H,3,8H2,1-2H3,(H2,18,20)
InChIKeyFJILUTIIONYDIP-UHFFFAOYSA-N
MW363.46 g/mol
LogP2.23
Rot. Bonds6

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

ethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate (PubChem CID 3531348) has the molecular formula C16H17N3O3S2 and a molecular weight of 363.46 g/mol. Its IUPAC name is ethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
PubChem CID3531348
Molecular FormulaC16H17N3O3S2
Molecular Weight363.46 g/mol
Exact Mass363.07
IUPAC Nameethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)C1c1cccs1
InChIInChI=1S/C16H17N3O3S2/c1-3-22-16(21)13-9(2)19-15(24-8-12(18)20)10(7-17)14(13)11-5-4-6-23-11/h4-6,14,19H,3,8H2,1-2H3,(H2,18,20)
InChIKeyFJILUTIIONYDIP-UHFFFAOYSA-N
XLogP2.23
TPSA105.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-thiophen-2-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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate (CID 3531348) is ethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate is CCOC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)C1c1cccs1.
What is the InChIKey of ethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is FJILUTIIONYDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S2/c1-3-22-16(21)13-9(2)19-15(24-8-12(18)20)10(7-17)14(13)11-5-4-6-23-11/h4-6,14,19H,3,8H2,1-2H3,(H2,18,20).
What are the key properties of ethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate?
ethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 363.46 g/mol, XLogP of 2.23, 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-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 3531348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).