(5-cyano-3-ethoxycarbonyl-2-methyl-6-sulfanylidene-1-pyridinyl)methyl-[(4-methoxyphenyl)methyl]-methylazanium

C20H24N3O3S+ — CID 9170314

IUPAC(5-cyano-3-ethoxycarbonyl-2-methyl-6-sulfanylidene-1-pyridinyl)methyl-[(4-methoxyphenyl)methyl]-methylazanium
SMILESCCOC(=O)c1cc(C#N)c(=S)n(C[NH+](C)Cc2ccc(OC)cc2)c1C
InChIInChI=1S/C20H23N3O3S/c1-5-26-20(24)18-10-16(11-21)19(27)23(14(18)2)13-22(3)12-15-6-8-17(25-4)9-7-15/h6-10H,5,12-13H2,1-4H3/p+1
InChIKeyPHWQXRMUCAFICD-UHFFFAOYSA-O
MW386.50 g/mol
LogP2.26
Rot. Bonds7

About (5-cyano-3-ethoxycarbonyl-2-methyl-6-sulfanylidene-1-pyridinyl)methyl-[(4-methoxyphenyl)methyl]-methylazanium

(5-cyano-3-ethoxycarbonyl-2-methyl-6-sulfanylidene-1-pyridinyl)methyl-[(4-methoxyphenyl)methyl]-methylazanium (PubChem CID 9170314) has the molecular formula C20H24N3O3S+ and a molecular weight of 386.50 g/mol. Its IUPAC name is (5-cyano-3-ethoxycarbonyl-2-methyl-6-sulfanylidene-1-pyridinyl)methyl-[(4-methoxyphenyl)methyl]-methylazanium.

Molecular Properties

Compound Name(5-cyano-3-ethoxycarbonyl-2-methyl-6-sulfanylidene-1-pyridinyl)methyl-[(4-methoxyphenyl)methyl]-methylazanium
PubChem CID9170314
Molecular FormulaC20H24N3O3S+
Molecular Weight386.50 g/mol
Exact Mass386.15
IUPAC Name(5-cyano-3-ethoxycarbonyl-2-methyl-6-sulfanylidene-1-pyridinyl)methyl-[(4-methoxyphenyl)methyl]-methylazanium
SMILESCCOC(=O)c1cc(C#N)c(=S)n(C[NH+](C)Cc2ccc(OC)cc2)c1C
InChIInChI=1S/C20H23N3O3S/c1-5-26-20(24)18-10-16(11-21)19(27)23(14(18)2)13-22(3)12-15-6-8-17(25-4)9-7-15/h6-10H,5,12-13H2,1-4H3/p+1
InChIKeyPHWQXRMUCAFICD-UHFFFAOYSA-O
XLogP2.26
TPSA68.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5-cyano-3-ethoxycarbonyl-2-methyl-6-sulfanylidene-1-pyridinyl)methyl-[(4-methoxyphenyl)methyl]-methylazanium with MolForge

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Related Compounds

(5-cyano-3-ethoxycarbonyl-2-methyl-6-sulfanylidene-1-pyridinyl)methyl-[(3-fluorophenyl)methyl]-methylazanium
CID 9170440
(2-chloro-6-fluorophenyl)methyl-[(5-cyano-3-ethoxycarbonyl-2-methyl-6-sulfanylidene-1-pyridinyl)methyl]-methylazanium
CID 9170666
ethyl 5-cyano-1-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-2-methyl-6-sulfanylidenepyridine-3-carboxylate
CID 9170581
diethyl 6-methoxyazulene-1,3-dicarboxylate
CID 101063451
ethyl 5-cyano-4-methoxy-2-sulfanylbenzoate
CID 134644789
ethyl 1-(3-hydrazinyl-3-oxopropyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate
CID 11559267
ethyl 5-cyano-4-ethyl-2-methoxybenzoate
CID 134614242
ethyl 3-cyano-2-formyl-5-methoxybenzoate
CID 134643556
ethyl 4-amino-5-cyano-2-hydroxy-3-methylbenzoate
CID 2775029
ethyl 2-cyano-5-methoxy-3-sulfanylbenzoate
CID 134642184
ethyl 3-cyano-5-methoxy-2-(trifluoromethyl)benzoate
CID 134642165
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301

Frequently Asked Questions

What is the IUPAC name of (5-cyano-3-ethoxycarbonyl-2-methyl-6-sulfanylidene-1-pyridinyl)methyl-[(4-methoxyphenyl)methyl]-methylazanium?
The IUPAC name of (5-cyano-3-ethoxycarbonyl-2-methyl-6-sulfanylidene-1-pyridinyl)methyl-[(4-methoxyphenyl)methyl]-methylazanium (CID 9170314) is (5-cyano-3-ethoxycarbonyl-2-methyl-6-sulfanylidene-1-pyridinyl)methyl-[(4-methoxyphenyl)methyl]-methylazanium.
What is the SMILES notation for (5-cyano-3-ethoxycarbonyl-2-methyl-6-sulfanylidene-1-pyridinyl)methyl-[(4-methoxyphenyl)methyl]-methylazanium?
The canonical SMILES for (5-cyano-3-ethoxycarbonyl-2-methyl-6-sulfanylidene-1-pyridinyl)methyl-[(4-methoxyphenyl)methyl]-methylazanium is CCOC(=O)c1cc(C#N)c(=S)n(C[NH+](C)Cc2ccc(OC)cc2)c1C.
What is the InChIKey of (5-cyano-3-ethoxycarbonyl-2-methyl-6-sulfanylidene-1-pyridinyl)methyl-[(4-methoxyphenyl)methyl]-methylazanium?
The InChIKey is PHWQXRMUCAFICD-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23N3O3S/c1-5-26-20(24)18-10-16(11-21)19(27)23(14(18)2)13-22(3)12-15-6-8-17(25-4)9-7-15/h6-10H,5,12-13H2,1-4H3/p+1.
What are the key properties of (5-cyano-3-ethoxycarbonyl-2-methyl-6-sulfanylidene-1-pyridinyl)methyl-[(4-methoxyphenyl)methyl]-methylazanium?
(5-cyano-3-ethoxycarbonyl-2-methyl-6-sulfanylidene-1-pyridinyl)methyl-[(4-methoxyphenyl)methyl]-methylazanium has a molecular weight of 386.50 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyano-3-ethoxycarbonyl-2-methyl-6-sulfanylidene-1-pyridinyl)methyl-[(4-methoxyphenyl)methyl]-methylazanium is sourced from PubChem (CID 9170314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).