prop-2-enyl (4R)-5-cyano-2-methyl-4-pyridin-3-yl-6-sulfanyl-3,4-dihydropyridine-3-carboxylate

C16H15N3O2S — CID 7336573

IUPACprop-2-enyl (4R)-5-cyano-2-methyl-4-pyridin-3-yl-6-sulfanyl-3,4-dihydropyridine-3-carboxylate
SMILESC=CCOC(=O)C1C(C)=NC(S)=C(C#N)[C@H]1c1cccnc1
InChIInChI=1S/C16H15N3O2S/c1-3-7-21-16(20)13-10(2)19-15(22)12(8-17)14(13)11-5-4-6-18-9-11/h3-6,9,13-14,22H,1,7H2,2H3/t13?,14-/m1/s1
InChIKeyLYWQZCIYYARQOS-ARLHGKGLSA-N
MW313.38 g/mol
LogP2.65
Rot. Bonds4

About prop-2-enyl (4R)-5-cyano-2-methyl-4-pyridin-3-yl-6-sulfanyl-3,4-dihydropyridine-3-carboxylate

prop-2-enyl (4R)-5-cyano-2-methyl-4-pyridin-3-yl-6-sulfanyl-3,4-dihydropyridine-3-carboxylate (PubChem CID 7336573) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is prop-2-enyl (4R)-5-cyano-2-methyl-4-pyridin-3-yl-6-sulfanyl-3,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (4R)-5-cyano-2-methyl-4-pyridin-3-yl-6-sulfanyl-3,4-dihydropyridine-3-carboxylate
PubChem CID7336573
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Nameprop-2-enyl (4R)-5-cyano-2-methyl-4-pyridin-3-yl-6-sulfanyl-3,4-dihydropyridine-3-carboxylate
SMILESC=CCOC(=O)C1C(C)=NC(S)=C(C#N)[C@H]1c1cccnc1
InChIInChI=1S/C16H15N3O2S/c1-3-7-21-16(20)13-10(2)19-15(22)12(8-17)14(13)11-5-4-6-18-9-11/h3-6,9,13-14,22H,1,7H2,2H3/t13?,14-/m1/s1
InChIKeyLYWQZCIYYARQOS-ARLHGKGLSA-N
XLogP2.65
TPSA75.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze prop-2-enyl (4R)-5-cyano-2-methyl-4-pyridin-3-yl-6-sulfanyl-3,4-dihydropyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (4S)-4-(3-chlorophenyl)-5-cyano-2-methyl-6-sulfanyl-3,4-dihydropyridine-3-carboxylate
CID 7736585
bis(2-methoxyethyl) 2,6-dimethyl-4-pyridin-3-yl-3,4-dihydropyridine-3,5-dicarboxylate
CID 57306082
prop-2-enyl 7-methyl-2,4-dioxo-5-phenyl-5,6-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 91896161
5-amino-4-cyano-3-pyridin-3-yl-2,3-dihydrofuran-2-carboxylic acid
CID 11836598
(4R)-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-phenyl-6-sulfanyl-3,4-dihydropyridine-3-carboxamide
CID 7431675
[2-cyano-2-[(4R)-5-cyano-3-ethoxycarbonyl-2-methyl-4-phenyl-3,4-dihydropyridin-6-yl]ethenylidene]azanide
CID 7308437
(4R)-5-cyano-2-pyridin-3-yl-4-pyridin-4-yl-6-sulfanyl-3,4-dihydropyridine-3-carbothioamide
CID 7336580
3-O-(cyclohexylmethyl) 5-O-(2-methoxyethyl) 2,6-dimethyl-4-pyridin-3-yl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54121446
3-O-methyl 5-O-propan-2-yl (4R)-2,6-dimethyl-4-pyridin-3-yl-3,4-dihydropyridine-3,5-dicarboxylate
CID 7809389
ethyl 2-methyl-5-oxo-7-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 78444406
prop-2-enyl 6-(3-methoxyphenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 123249918
tert-butyl 6-amino-5-cyano-2-methyl-4-pyridin-3-yl-4H-pyran-3-carboxylate
CID 5236789

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (4R)-5-cyano-2-methyl-4-pyridin-3-yl-6-sulfanyl-3,4-dihydropyridine-3-carboxylate?
The IUPAC name of prop-2-enyl (4R)-5-cyano-2-methyl-4-pyridin-3-yl-6-sulfanyl-3,4-dihydropyridine-3-carboxylate (CID 7336573) is prop-2-enyl (4R)-5-cyano-2-methyl-4-pyridin-3-yl-6-sulfanyl-3,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for prop-2-enyl (4R)-5-cyano-2-methyl-4-pyridin-3-yl-6-sulfanyl-3,4-dihydropyridine-3-carboxylate?
The canonical SMILES for prop-2-enyl (4R)-5-cyano-2-methyl-4-pyridin-3-yl-6-sulfanyl-3,4-dihydropyridine-3-carboxylate is C=CCOC(=O)C1C(C)=NC(S)=C(C#N)[C@H]1c1cccnc1.
What is the InChIKey of prop-2-enyl (4R)-5-cyano-2-methyl-4-pyridin-3-yl-6-sulfanyl-3,4-dihydropyridine-3-carboxylate?
The InChIKey is LYWQZCIYYARQOS-ARLHGKGLSA-N. The full InChI is InChI=1S/C16H15N3O2S/c1-3-7-21-16(20)13-10(2)19-15(22)12(8-17)14(13)11-5-4-6-18-9-11/h3-6,9,13-14,22H,1,7H2,2H3/t13?,14-/m1/s1.
What are the key properties of prop-2-enyl (4R)-5-cyano-2-methyl-4-pyridin-3-yl-6-sulfanyl-3,4-dihydropyridine-3-carboxylate?
prop-2-enyl (4R)-5-cyano-2-methyl-4-pyridin-3-yl-6-sulfanyl-3,4-dihydropyridine-3-carboxylate has a molecular weight of 313.38 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (4R)-5-cyano-2-methyl-4-pyridin-3-yl-6-sulfanyl-3,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 7336573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).