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

C24H22N2O4S2 — CID 3709888

IUPACprop-2-enyl 5-cyano-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
SMILESC=CCOC(=O)C1=C(C)NC(SCC(=O)c2ccc(OC)cc2)=C(C#N)C1c1cccs1
InChIInChI=1S/C24H22N2O4S2/c1-4-11-30-24(28)21-15(2)26-23(18(13-25)22(21)20-6-5-12-31-20)32-14-19(27)16-7-9-17(29-3)10-8-16/h4-10,12,22,26H,1,11,14H2,2-3H3
InChIKeyBBAJAQDGJBUQRA-UHFFFAOYSA-N
MW466.58 g/mol
LogP4.80
Rot. Bonds9

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

prop-2-enyl 5-cyano-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate (PubChem CID 3709888) has the molecular formula C24H22N2O4S2 and a molecular weight of 466.58 g/mol. Its IUPAC name is prop-2-enyl 5-cyano-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 5-cyano-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
PubChem CID3709888
Molecular FormulaC24H22N2O4S2
Molecular Weight466.58 g/mol
Exact Mass466.10
IUPAC Nameprop-2-enyl 5-cyano-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
SMILESC=CCOC(=O)C1=C(C)NC(SCC(=O)c2ccc(OC)cc2)=C(C#N)C1c1cccs1
InChIInChI=1S/C24H22N2O4S2/c1-4-11-30-24(28)21-15(2)26-23(18(13-25)22(21)20-6-5-12-31-20)32-14-19(27)16-7-9-17(29-3)10-8-16/h4-10,12,22,26H,1,11,14H2,2-3H3
InChIKeyBBAJAQDGJBUQRA-UHFFFAOYSA-N
XLogP4.80
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 5-cyano-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of prop-2-enyl 5-cyano-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate (CID 3709888) is prop-2-enyl 5-cyano-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for prop-2-enyl 5-cyano-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for prop-2-enyl 5-cyano-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate is C=CCOC(=O)C1=C(C)NC(SCC(=O)c2ccc(OC)cc2)=C(C#N)C1c1cccs1.
What is the InChIKey of prop-2-enyl 5-cyano-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is BBAJAQDGJBUQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4S2/c1-4-11-30-24(28)21-15(2)26-23(18(13-25)22(21)20-6-5-12-31-20)32-14-19(27)16-7-9-17(29-3)10-8-16/h4-10,12,22,26H,1,11,14H2,2-3H3.
What are the key properties of prop-2-enyl 5-cyano-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate?
prop-2-enyl 5-cyano-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 466.58 g/mol, XLogP of 4.80, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 5-cyano-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 3709888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).