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

C23H21N3O4S — CID 3782132

IUPACprop-2-enyl 6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate
SMILESC=CCOC(=O)C1=C(C)NC(SCC(=O)Nc2ccccc2)=C(C#N)C1c1ccco1
InChIInChI=1S/C23H21N3O4S/c1-3-11-30-23(28)20-15(2)25-22(17(13-24)21(20)18-10-7-12-29-18)31-14-19(27)26-16-8-5-4-6-9-16/h3-10,12,21,25H,1,11,14H2,2H3,(H,26,27)
InChIKeyPAGPVULITVXTDC-UHFFFAOYSA-N
MW435.51 g/mol
LogP4.08
Rot. Bonds8

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

prop-2-enyl 6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 3782132) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is prop-2-enyl 6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate
PubChem CID3782132
Molecular FormulaC23H21N3O4S
Molecular Weight435.51 g/mol
Exact Mass435.13
IUPAC Nameprop-2-enyl 6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate
SMILESC=CCOC(=O)C1=C(C)NC(SCC(=O)Nc2ccccc2)=C(C#N)C1c1ccco1
InChIInChI=1S/C23H21N3O4S/c1-3-11-30-23(28)20-15(2)25-22(17(13-24)21(20)18-10-7-12-29-18)31-14-19(27)26-16-8-5-4-6-9-16/h3-10,12,21,25H,1,11,14H2,2H3,(H,26,27)
InChIKeyPAGPVULITVXTDC-UHFFFAOYSA-N
XLogP4.08
TPSA104.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 54.08
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-anilino-2-oxoethyl)sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of prop-2-enyl 6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate (CID 3782132) is prop-2-enyl 6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for prop-2-enyl 6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for prop-2-enyl 6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate is C=CCOC(=O)C1=C(C)NC(SCC(=O)Nc2ccccc2)=C(C#N)C1c1ccco1.
What is the InChIKey of prop-2-enyl 6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is PAGPVULITVXTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S/c1-3-11-30-23(28)20-15(2)25-22(17(13-24)21(20)18-10-7-12-29-18)31-14-19(27)26-16-8-5-4-6-9-16/h3-10,12,21,25H,1,11,14H2,2H3,(H,26,27).
What are the key properties of prop-2-enyl 6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate?
prop-2-enyl 6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 435.51 g/mol, XLogP of 4.08, 8 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-anilino-2-oxoethyl)sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 3782132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).