prop-2-enyl 5-(iminomethylidene)-2-methyl-4-pyridin-4-yl-6-sulfanylidene-1,4-dihydropyridine-3-carboxylate

C16H15N3O2S — CID 176529217

IUPACprop-2-enyl 5-(iminomethylidene)-2-methyl-4-pyridin-4-yl-6-sulfanylidene-1,4-dihydropyridine-3-carboxylate
SMILESC=CCOC(=O)C1=C(C)NC(=S)C(=C=N)C1c1ccncc1
InChIInChI=1S/C16H15N3O2S/c1-3-8-21-16(20)13-10(2)19-15(22)12(9-17)14(13)11-4-6-18-7-5-11/h3-7,14,17H,1,8H2,2H3,(H,19,22)
InChIKeyXKWDYHDMOBLSIU-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.27
Rot. Bonds4

About prop-2-enyl 5-(iminomethylidene)-2-methyl-4-pyridin-4-yl-6-sulfanylidene-1,4-dihydropyridine-3-carboxylate

prop-2-enyl 5-(iminomethylidene)-2-methyl-4-pyridin-4-yl-6-sulfanylidene-1,4-dihydropyridine-3-carboxylate (PubChem CID 176529217) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is prop-2-enyl 5-(iminomethylidene)-2-methyl-4-pyridin-4-yl-6-sulfanylidene-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 5-(iminomethylidene)-2-methyl-4-pyridin-4-yl-6-sulfanylidene-1,4-dihydropyridine-3-carboxylate
PubChem CID176529217
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Nameprop-2-enyl 5-(iminomethylidene)-2-methyl-4-pyridin-4-yl-6-sulfanylidene-1,4-dihydropyridine-3-carboxylate
SMILESC=CCOC(=O)C1=C(C)NC(=S)C(=C=N)C1c1ccncc1
InChIInChI=1S/C16H15N3O2S/c1-3-8-21-16(20)13-10(2)19-15(22)12(9-17)14(13)11-4-6-18-7-5-11/h3-7,14,17H,1,8H2,2H3,(H,19,22)
InChIKeyXKWDYHDMOBLSIU-UHFFFAOYSA-N
XLogP2.27
TPSA75.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

bis(prop-2-enyl) 4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 34255501
3-O-methyl 5-O-prop-2-enyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10520258
bis(prop-2-enyl) 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 58693486
5-(iminomethylidene)-4-(4-methoxyphenyl)-2-methyl-N-phenyl-6-sulfanylidene-1,4-dihydropyridine-3-carboxamide
CID 176527269
3-O-ethyl 5-O-prop-2-enyl 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70678093
3-O-methyl 5-O-propyl 2,6-dimethyl-4-pyridin-4-yl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70007670
prop-2-enyl 5-cyano-4-(4-methoxyphenyl)-2-methyl-6-sulfanyl-1,4-dihydropyridine-3-carboxylate
CID 5121157
prop-2-enyl (4S)-4-(4-methoxycarbonylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7428454
prop-2-enyl 4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 155806187
prop-2-enyl (4R)-2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 51399220
prop-2-enyl (4S)-2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 51399221
ethyl 2,6-dimethyl-5-nitro-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate
CID 10614372

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 5-(iminomethylidene)-2-methyl-4-pyridin-4-yl-6-sulfanylidene-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of prop-2-enyl 5-(iminomethylidene)-2-methyl-4-pyridin-4-yl-6-sulfanylidene-1,4-dihydropyridine-3-carboxylate (CID 176529217) is prop-2-enyl 5-(iminomethylidene)-2-methyl-4-pyridin-4-yl-6-sulfanylidene-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for prop-2-enyl 5-(iminomethylidene)-2-methyl-4-pyridin-4-yl-6-sulfanylidene-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for prop-2-enyl 5-(iminomethylidene)-2-methyl-4-pyridin-4-yl-6-sulfanylidene-1,4-dihydropyridine-3-carboxylate is C=CCOC(=O)C1=C(C)NC(=S)C(=C=N)C1c1ccncc1.
What is the InChIKey of prop-2-enyl 5-(iminomethylidene)-2-methyl-4-pyridin-4-yl-6-sulfanylidene-1,4-dihydropyridine-3-carboxylate?
The InChIKey is XKWDYHDMOBLSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c1-3-8-21-16(20)13-10(2)19-15(22)12(9-17)14(13)11-4-6-18-7-5-11/h3-7,14,17H,1,8H2,2H3,(H,19,22).
What are the key properties of prop-2-enyl 5-(iminomethylidene)-2-methyl-4-pyridin-4-yl-6-sulfanylidene-1,4-dihydropyridine-3-carboxylate?
prop-2-enyl 5-(iminomethylidene)-2-methyl-4-pyridin-4-yl-6-sulfanylidene-1,4-dihydropyridine-3-carboxylate has a molecular weight of 313.38 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 5-(iminomethylidene)-2-methyl-4-pyridin-4-yl-6-sulfanylidene-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 176529217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).