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

C19H20ClFN3O2S+ — CID 9170666

IUPAC(2-chloro-6-fluorophenyl)methyl-[(5-cyano-3-ethoxycarbonyl-2-methyl-6-sulfanylidene-1-pyridinyl)methyl]-methylazanium
SMILESCCOC(=O)c1cc(C#N)c(=S)n(C[NH+](C)Cc2c(F)cccc2Cl)c1C
InChIInChI=1S/C19H19ClFN3O2S/c1-4-26-19(25)14-8-13(9-22)18(27)24(12(14)2)11-23(3)10-15-16(20)6-5-7-17(15)21/h5-8H,4,10-11H2,1-3H3/p+1
InChIKeyNSPHCOHSCTVYLZ-UHFFFAOYSA-O
MW408.91 g/mol
LogP3.04
Rot. Bonds6

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

(2-chloro-6-fluorophenyl)methyl-[(5-cyano-3-ethoxycarbonyl-2-methyl-6-sulfanylidene-1-pyridinyl)methyl]-methylazanium (PubChem CID 9170666) has the molecular formula C19H20ClFN3O2S+ and a molecular weight of 408.91 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)methyl-[(5-cyano-3-ethoxycarbonyl-2-methyl-6-sulfanylidene-1-pyridinyl)methyl]-methylazanium.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)methyl-[(5-cyano-3-ethoxycarbonyl-2-methyl-6-sulfanylidene-1-pyridinyl)methyl]-methylazanium
PubChem CID9170666
Molecular FormulaC19H20ClFN3O2S+
Molecular Weight408.91 g/mol
Exact Mass408.09
IUPAC Name(2-chloro-6-fluorophenyl)methyl-[(5-cyano-3-ethoxycarbonyl-2-methyl-6-sulfanylidene-1-pyridinyl)methyl]-methylazanium
SMILESCCOC(=O)c1cc(C#N)c(=S)n(C[NH+](C)Cc2c(F)cccc2Cl)c1C
InChIInChI=1S/C19H19ClFN3O2S/c1-4-26-19(25)14-8-13(9-22)18(27)24(12(14)2)11-23(3)10-15-16(20)6-5-7-17(15)21/h5-8H,4,10-11H2,1-3H3/p+1
InChIKeyNSPHCOHSCTVYLZ-UHFFFAOYSA-O
XLogP3.04
TPSA59.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2-chloro-6-fluorophenyl)methyl-[(5-cyano-3-ethoxycarbonyl-2-methyl-6-sulfanylidene-1-pyridinyl)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
(5-cyano-3-ethoxycarbonyl-2-methyl-6-sulfanylidene-1-pyridinyl)methyl-[(4-methoxyphenyl)methyl]-methylazanium
CID 9170314
ethyl 2-chloro-5-cyano-4-fluorobenzoate
CID 134650896
ethyl 5-cyano-1-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-2-methyl-6-sulfanylidenepyridine-3-carboxylate
CID 9170581
ethyl 2-[(2-chloro-6-fluorophenyl)methyl]-6-methyl-3-oxopyridazine-4-carboxylate
CID 100785113
ethyl 5-cyano-2-fluoro-4-sulfanylbenzoate
CID 134645254
ethyl 3-chloro-2-cyanobenzoate
CID 14696600
ethyl 3-(2-chloro-6-fluorophenyl)-2-cyanopropanoate
CID 80502520
ethyl 2,3-dichloro-4-cyanobenzoate
CID 134651473
ethyl 2-bromo-5-cyano-4-fluorobenzoate
CID 121227696
ethyl 2-cyano-4-fluoro-5-methylbenzoate
CID 172648981
ethyl 5-chloro-2-cyano-4-methylbenzoate
CID 134651034

Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)methyl-[(5-cyano-3-ethoxycarbonyl-2-methyl-6-sulfanylidene-1-pyridinyl)methyl]-methylazanium?
The IUPAC name of (2-chloro-6-fluorophenyl)methyl-[(5-cyano-3-ethoxycarbonyl-2-methyl-6-sulfanylidene-1-pyridinyl)methyl]-methylazanium (CID 9170666) is (2-chloro-6-fluorophenyl)methyl-[(5-cyano-3-ethoxycarbonyl-2-methyl-6-sulfanylidene-1-pyridinyl)methyl]-methylazanium.
What is the SMILES notation for (2-chloro-6-fluorophenyl)methyl-[(5-cyano-3-ethoxycarbonyl-2-methyl-6-sulfanylidene-1-pyridinyl)methyl]-methylazanium?
The canonical SMILES for (2-chloro-6-fluorophenyl)methyl-[(5-cyano-3-ethoxycarbonyl-2-methyl-6-sulfanylidene-1-pyridinyl)methyl]-methylazanium is CCOC(=O)c1cc(C#N)c(=S)n(C[NH+](C)Cc2c(F)cccc2Cl)c1C.
What is the InChIKey of (2-chloro-6-fluorophenyl)methyl-[(5-cyano-3-ethoxycarbonyl-2-methyl-6-sulfanylidene-1-pyridinyl)methyl]-methylazanium?
The InChIKey is NSPHCOHSCTVYLZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H19ClFN3O2S/c1-4-26-19(25)14-8-13(9-22)18(27)24(12(14)2)11-23(3)10-15-16(20)6-5-7-17(15)21/h5-8H,4,10-11H2,1-3H3/p+1.
What are the key properties of (2-chloro-6-fluorophenyl)methyl-[(5-cyano-3-ethoxycarbonyl-2-methyl-6-sulfanylidene-1-pyridinyl)methyl]-methylazanium?
(2-chloro-6-fluorophenyl)methyl-[(5-cyano-3-ethoxycarbonyl-2-methyl-6-sulfanylidene-1-pyridinyl)methyl]-methylazanium has a molecular weight of 408.91 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)methyl-[(5-cyano-3-ethoxycarbonyl-2-methyl-6-sulfanylidene-1-pyridinyl)methyl]-methylazanium is sourced from PubChem (CID 9170666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).