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

C25H25N3O4S — CID 23973735

IUPACprop-2-enyl 5-cyano-6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate
SMILESC=CCOC(=O)C1=C(C)NC(SCC(=O)Nc2c(C)cccc2C)=C(C#N)C1c1ccco1
InChIInChI=1S/C25H25N3O4S/c1-5-11-32-25(30)21-17(4)27-24(18(13-26)22(21)19-10-7-12-31-19)33-14-20(29)28-23-15(2)8-6-9-16(23)3/h5-10,12,22,27H,1,11,14H2,2-4H3,(H,28,29)
InChIKeyISCIMAXZODQYEY-UHFFFAOYSA-N
MW463.56 g/mol
LogP4.69
Rot. Bonds8

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

prop-2-enyl 5-cyano-6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 23973735) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is prop-2-enyl 5-cyano-6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 5-cyano-6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate
PubChem CID23973735
Molecular FormulaC25H25N3O4S
Molecular Weight463.56 g/mol
Exact Mass463.16
IUPAC Nameprop-2-enyl 5-cyano-6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate
SMILESC=CCOC(=O)C1=C(C)NC(SCC(=O)Nc2c(C)cccc2C)=C(C#N)C1c1ccco1
InChIInChI=1S/C25H25N3O4S/c1-5-11-32-25(30)21-17(4)27-24(18(13-26)22(21)19-10-7-12-31-19)33-14-20(29)28-23-15(2)8-6-9-16(23)3/h5-10,12,22,27H,1,11,14H2,2-4H3,(H,28,29)
InChIKeyISCIMAXZODQYEY-UHFFFAOYSA-N
XLogP4.69
TPSA104.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze prop-2-enyl 5-cyano-6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate with MolForge

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Related Compounds

prop-2-enyl 5-cyano-4-(furan-2-yl)-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate
CID 4051946
prop-2-enyl (4S)-5-cyano-6-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 28558556
prop-2-enyl (4S)-6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 28869308
prop-2-enyl 6-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 3267504
5-cyano-6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 23804722
6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-N-(2,6-dimethylphenyl)-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide
CID 18590517
2-methoxyethyl 5-cyano-4-(furan-2-yl)-2-methyl-6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate
CID 3841151
methyl 2-[[(4S)-5-cyano-4-(furan-2-yl)-2-methyl-6-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,4-dihydropyridine-3-carbonyl]amino]benzoate
CID 98360921
prop-2-enyl (4R)-5-cyano-2-methyl-6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
CID 28559761
6-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-(4-chlorophenyl)-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide
CID 4601220
prop-2-enyl 5-cyano-2-methyl-6-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
CID 4258234
2-[[(4S)-5-cyano-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 126153427

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 5-cyano-6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of prop-2-enyl 5-cyano-6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate (CID 23973735) is prop-2-enyl 5-cyano-6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for prop-2-enyl 5-cyano-6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for prop-2-enyl 5-cyano-6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate is C=CCOC(=O)C1=C(C)NC(SCC(=O)Nc2c(C)cccc2C)=C(C#N)C1c1ccco1.
What is the InChIKey of prop-2-enyl 5-cyano-6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is ISCIMAXZODQYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4S/c1-5-11-32-25(30)21-17(4)27-24(18(13-26)22(21)19-10-7-12-31-19)33-14-20(29)28-23-15(2)8-6-9-16(23)3/h5-10,12,22,27H,1,11,14H2,2-4H3,(H,28,29).
What are the key properties of prop-2-enyl 5-cyano-6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate?
prop-2-enyl 5-cyano-6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 463.56 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 5-cyano-6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 23973735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).