prop-2-enyl 4-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate

C22H19ClN4O3S2 — CID 3409527

IUPACprop-2-enyl 4-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate
SMILESC=CCOC(=O)C1=C(C)NC(SCC(=O)Nc2nccs2)=C(C#N)C1c1ccc(Cl)cc1
InChIInChI=1S/C22H19ClN4O3S2/c1-3-9-30-21(29)18-13(2)26-20(32-12-17(28)27-22-25-8-10-31-22)16(11-24)19(18)14-4-6-15(23)7-5-14/h3-8,10,19,26H,1,9,12H2,2H3,(H,25,27,28)
InChIKeyQPJHKTPUNHSZEP-UHFFFAOYSA-N
MW487.01 g/mol
LogP4.59
Rot. Bonds8

About prop-2-enyl 4-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate

prop-2-enyl 4-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 3409527) has the molecular formula C22H19ClN4O3S2 and a molecular weight of 487.01 g/mol. Its IUPAC name is prop-2-enyl 4-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 4-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate
PubChem CID3409527
Molecular FormulaC22H19ClN4O3S2
Molecular Weight487.01 g/mol
Exact Mass486.06
IUPAC Nameprop-2-enyl 4-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate
SMILESC=CCOC(=O)C1=C(C)NC(SCC(=O)Nc2nccs2)=C(C#N)C1c1ccc(Cl)cc1
InChIInChI=1S/C22H19ClN4O3S2/c1-3-9-30-21(29)18-13(2)26-20(32-12-17(28)27-22-25-8-10-31-22)16(11-24)19(18)14-4-6-15(23)7-5-14/h3-8,10,19,26H,1,9,12H2,2H3,(H,25,27,28)
InChIKeyQPJHKTPUNHSZEP-UHFFFAOYSA-N
XLogP4.59
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.01
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze prop-2-enyl 4-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of prop-2-enyl 4-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate (CID 3409527) is prop-2-enyl 4-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for prop-2-enyl 4-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for prop-2-enyl 4-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate is C=CCOC(=O)C1=C(C)NC(SCC(=O)Nc2nccs2)=C(C#N)C1c1ccc(Cl)cc1.
What is the InChIKey of prop-2-enyl 4-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is QPJHKTPUNHSZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O3S2/c1-3-9-30-21(29)18-13(2)26-20(32-12-17(28)27-22-25-8-10-31-22)16(11-24)19(18)14-4-6-15(23)7-5-14/h3-8,10,19,26H,1,9,12H2,2H3,(H,25,27,28).
What are the key properties of prop-2-enyl 4-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate?
prop-2-enyl 4-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 487.01 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 3409527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).