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

C17H17N3O3S2 — CID 3841907

IUPACprop-2-enyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
SMILESC=CCOC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)C1c1cccs1
InChIInChI=1S/C17H17N3O3S2/c1-3-6-23-17(22)14-10(2)20-16(25-9-13(19)21)11(8-18)15(14)12-5-4-7-24-12/h3-5,7,15,20H,1,6,9H2,2H3,(H2,19,21)
InChIKeySDZHKSZUQXKKKM-UHFFFAOYSA-N
MW375.48 g/mol
LogP2.39
Rot. Bonds7

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

prop-2-enyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate (PubChem CID 3841907) has the molecular formula C17H17N3O3S2 and a molecular weight of 375.48 g/mol. Its IUPAC name is prop-2-enyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
PubChem CID3841907
Molecular FormulaC17H17N3O3S2
Molecular Weight375.48 g/mol
Exact Mass375.07
IUPAC Nameprop-2-enyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
SMILESC=CCOC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)C1c1cccs1
InChIInChI=1S/C17H17N3O3S2/c1-3-6-23-17(22)14-10(2)20-16(25-9-13(19)21)11(8-18)15(14)12-5-4-7-24-12/h3-5,7,15,20H,1,6,9H2,2H3,(H2,19,21)
InChIKeySDZHKSZUQXKKKM-UHFFFAOYSA-N
XLogP2.39
TPSA105.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of prop-2-enyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate (CID 3841907) is prop-2-enyl 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 prop-2-enyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for prop-2-enyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate is C=CCOC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)C1c1cccs1.
What is the InChIKey of prop-2-enyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is SDZHKSZUQXKKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S2/c1-3-6-23-17(22)14-10(2)20-16(25-9-13(19)21)11(8-18)15(14)12-5-4-7-24-12/h3-5,7,15,20H,1,6,9H2,2H3,(H2,19,21).
What are the key properties of prop-2-enyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate?
prop-2-enyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 375.48 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 3841907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).