(4R)-2-amino-5-(iminomethylidene)-4-(2-methoxyphenyl)-6-sulfanylidene-3,4-dihydropyridine-3-carbonitrile

C14H12N4OS — CID 176516670

IUPAC(4R)-2-amino-5-(iminomethylidene)-4-(2-methoxyphenyl)-6-sulfanylidene-3,4-dihydropyridine-3-carbonitrile
SMILESCOc1ccccc1[C@@H]1C(=C=N)C(=S)N=C(N)C1C#N
InChIInChI=1S/C14H12N4OS/c1-19-11-5-3-2-4-8(11)12-9(6-15)13(17)18-14(20)10(12)7-16/h2-5,9,12,16H,1H3,(H2,17,18,20)/t9?,12-/m0/s1
InChIKeyKVJCAZXFEWKPBB-ACGXKRRESA-N
MW284.34 g/mol
LogP1.79
Rot. Bonds2

About (4R)-2-amino-5-(iminomethylidene)-4-(2-methoxyphenyl)-6-sulfanylidene-3,4-dihydropyridine-3-carbonitrile

(4R)-2-amino-5-(iminomethylidene)-4-(2-methoxyphenyl)-6-sulfanylidene-3,4-dihydropyridine-3-carbonitrile (PubChem CID 176516670) has the molecular formula C14H12N4OS and a molecular weight of 284.34 g/mol. Its IUPAC name is (4R)-2-amino-5-(iminomethylidene)-4-(2-methoxyphenyl)-6-sulfanylidene-3,4-dihydropyridine-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-5-(iminomethylidene)-4-(2-methoxyphenyl)-6-sulfanylidene-3,4-dihydropyridine-3-carbonitrile
PubChem CID176516670
Molecular FormulaC14H12N4OS
Molecular Weight284.34 g/mol
Exact Mass284.07
IUPAC Name(4R)-2-amino-5-(iminomethylidene)-4-(2-methoxyphenyl)-6-sulfanylidene-3,4-dihydropyridine-3-carbonitrile
SMILESCOc1ccccc1[C@@H]1C(=C=N)C(=S)N=C(N)C1C#N
InChIInChI=1S/C14H12N4OS/c1-19-11-5-3-2-4-8(11)12-9(6-15)13(17)18-14(20)10(12)7-16/h2-5,9,12,16H,1H3,(H2,17,18,20)/t9?,12-/m0/s1
InChIKeyKVJCAZXFEWKPBB-ACGXKRRESA-N
XLogP1.79
TPSA95.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4R)-5-(iminomethylidene)-N-(2-methoxyphenyl)-2-methyl-4-phenyl-6-sulfanylidene-3,4-dihydropyridine-3-carboxamide
CID 135848987
(3R,4S,5S)-4-(2-methoxyphenyl)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile
CID 7457215
(3R,4R)-4-(2-methoxyphenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile
CID 700735
(2S)-4-amino-2-(2-methoxyphenyl)-2,5-dihydro-1H-1,3,5-triazine-6-thione
CID 51674446
9-(2-methoxyphenyl)-9H-fluorene
CID 10492416
1,5-bis(2-methoxyphenyl)-1,2,5,6-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione
CID 3713375
6-amino-4-(2-methoxyphenyl)-3-methyl-3,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 162294921
2-amino-6-(4-methoxyphenyl)-4-phenyl-3,4-dihydropyridine-3-carbonitrile
CID 3275641
2-amino-4-(2-methoxyphenyl)-6-sulfanyl-1,4-dihydropyridine-3,5-dicarbonitrile
CID 3745030
5-amino-3-ethyl-4-(2-methoxyphenyl)-4H-imidazol-2-one
CID 79967269
2-butylsulfanyl-3-cyano-N,4-bis(2-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxamide
CID 91283570
[5-(2-methoxyphenyl)-4,5-dihydro-1,3-oxazol-2-yl]methanamine
CID 115061548

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-5-(iminomethylidene)-4-(2-methoxyphenyl)-6-sulfanylidene-3,4-dihydropyridine-3-carbonitrile?
The IUPAC name of (4R)-2-amino-5-(iminomethylidene)-4-(2-methoxyphenyl)-6-sulfanylidene-3,4-dihydropyridine-3-carbonitrile (CID 176516670) is (4R)-2-amino-5-(iminomethylidene)-4-(2-methoxyphenyl)-6-sulfanylidene-3,4-dihydropyridine-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-5-(iminomethylidene)-4-(2-methoxyphenyl)-6-sulfanylidene-3,4-dihydropyridine-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-5-(iminomethylidene)-4-(2-methoxyphenyl)-6-sulfanylidene-3,4-dihydropyridine-3-carbonitrile is COc1ccccc1[C@@H]1C(=C=N)C(=S)N=C(N)C1C#N.
What is the InChIKey of (4R)-2-amino-5-(iminomethylidene)-4-(2-methoxyphenyl)-6-sulfanylidene-3,4-dihydropyridine-3-carbonitrile?
The InChIKey is KVJCAZXFEWKPBB-ACGXKRRESA-N. The full InChI is InChI=1S/C14H12N4OS/c1-19-11-5-3-2-4-8(11)12-9(6-15)13(17)18-14(20)10(12)7-16/h2-5,9,12,16H,1H3,(H2,17,18,20)/t9?,12-/m0/s1.
What are the key properties of (4R)-2-amino-5-(iminomethylidene)-4-(2-methoxyphenyl)-6-sulfanylidene-3,4-dihydropyridine-3-carbonitrile?
(4R)-2-amino-5-(iminomethylidene)-4-(2-methoxyphenyl)-6-sulfanylidene-3,4-dihydropyridine-3-carbonitrile has a molecular weight of 284.34 g/mol, XLogP of 1.79, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-5-(iminomethylidene)-4-(2-methoxyphenyl)-6-sulfanylidene-3,4-dihydropyridine-3-carbonitrile is sourced from PubChem (CID 176516670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).