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

C19H21FN3O2S+ — CID 9170440

IUPAC(5-cyano-3-ethoxycarbonyl-2-methyl-6-sulfanylidene-1-pyridinyl)methyl-[(3-fluorophenyl)methyl]-methylazanium
SMILESCCOC(=O)c1cc(C#N)c(=S)n(C[NH+](C)Cc2cccc(F)c2)c1C
InChIInChI=1S/C19H20FN3O2S/c1-4-25-19(24)17-9-15(10-21)18(26)23(13(17)2)12-22(3)11-14-6-5-7-16(20)8-14/h5-9H,4,11-12H2,1-3H3/p+1
InChIKeySBECJPZIKVKZJP-UHFFFAOYSA-O
MW374.46 g/mol
LogP2.39
Rot. Bonds6

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

(5-cyano-3-ethoxycarbonyl-2-methyl-6-sulfanylidene-1-pyridinyl)methyl-[(3-fluorophenyl)methyl]-methylazanium (PubChem CID 9170440) has the molecular formula C19H21FN3O2S+ and a molecular weight of 374.46 g/mol. Its IUPAC name is (5-cyano-3-ethoxycarbonyl-2-methyl-6-sulfanylidene-1-pyridinyl)methyl-[(3-fluorophenyl)methyl]-methylazanium.

Molecular Properties

Compound Name(5-cyano-3-ethoxycarbonyl-2-methyl-6-sulfanylidene-1-pyridinyl)methyl-[(3-fluorophenyl)methyl]-methylazanium
PubChem CID9170440
Molecular FormulaC19H21FN3O2S+
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Name(5-cyano-3-ethoxycarbonyl-2-methyl-6-sulfanylidene-1-pyridinyl)methyl-[(3-fluorophenyl)methyl]-methylazanium
SMILESCCOC(=O)c1cc(C#N)c(=S)n(C[NH+](C)Cc2cccc(F)c2)c1C
InChIInChI=1S/C19H20FN3O2S/c1-4-25-19(24)17-9-15(10-21)18(26)23(13(17)2)12-22(3)11-14-6-5-7-16(20)8-14/h5-9H,4,11-12H2,1-3H3/p+1
InChIKeySBECJPZIKVKZJP-UHFFFAOYSA-O
XLogP2.39
TPSA59.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5-cyano-3-ethoxycarbonyl-2-methyl-6-sulfanylidene-1-pyridinyl)methyl-[(4-methoxyphenyl)methyl]-methylazanium
CID 9170314
(2-chloro-6-fluorophenyl)methyl-[(5-cyano-3-ethoxycarbonyl-2-methyl-6-sulfanylidene-1-pyridinyl)methyl]-methylazanium
CID 9170666
(3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl-[(3-fluorophenyl)methyl]-methylazanium
CID 9170423
ethyl 5-cyano-1-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-2-methyl-6-sulfanylidenepyridine-3-carboxylate
CID 9170581
ethyl 4-cyano-3-fluoro-2-methylbenzoate
CID 134633399
(5-cyano-2,3,4-trimethyl-6-sulfanylidene-1-pyridinyl)methyl-[(4-fluorophenyl)methyl]-methylazanium
CID 9170734
ethyl 1-[(3-fluorophenyl)methyl]-3-methylpyrrole-2-carboxylate
CID 105421652
ethyl 5-cyano-2-fluoro-4-sulfanylbenzoate
CID 134645254
5-ethoxycarbonyl-1-[(3-fluorophenyl)methyl]-2,4-dimethylpyrrole-3-carboxylic acid
CID 82017904
3-[[(3-fluorophenyl)methyl-methylazaniumyl]methyl]benzoate
CID 29270315
ethyl 1-[[4-[(3-fluorophenyl)carbamoyl]cyclohexyl]methyl]-2,5-dimethylpyrrole-3-carboxylate
CID 20917613
ethyl 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 661090

Frequently Asked Questions

What is the IUPAC name of (5-cyano-3-ethoxycarbonyl-2-methyl-6-sulfanylidene-1-pyridinyl)methyl-[(3-fluorophenyl)methyl]-methylazanium?
The IUPAC name of (5-cyano-3-ethoxycarbonyl-2-methyl-6-sulfanylidene-1-pyridinyl)methyl-[(3-fluorophenyl)methyl]-methylazanium (CID 9170440) is (5-cyano-3-ethoxycarbonyl-2-methyl-6-sulfanylidene-1-pyridinyl)methyl-[(3-fluorophenyl)methyl]-methylazanium.
What is the SMILES notation for (5-cyano-3-ethoxycarbonyl-2-methyl-6-sulfanylidene-1-pyridinyl)methyl-[(3-fluorophenyl)methyl]-methylazanium?
The canonical SMILES for (5-cyano-3-ethoxycarbonyl-2-methyl-6-sulfanylidene-1-pyridinyl)methyl-[(3-fluorophenyl)methyl]-methylazanium is CCOC(=O)c1cc(C#N)c(=S)n(C[NH+](C)Cc2cccc(F)c2)c1C.
What is the InChIKey of (5-cyano-3-ethoxycarbonyl-2-methyl-6-sulfanylidene-1-pyridinyl)methyl-[(3-fluorophenyl)methyl]-methylazanium?
The InChIKey is SBECJPZIKVKZJP-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20FN3O2S/c1-4-25-19(24)17-9-15(10-21)18(26)23(13(17)2)12-22(3)11-14-6-5-7-16(20)8-14/h5-9H,4,11-12H2,1-3H3/p+1.
What are the key properties of (5-cyano-3-ethoxycarbonyl-2-methyl-6-sulfanylidene-1-pyridinyl)methyl-[(3-fluorophenyl)methyl]-methylazanium?
(5-cyano-3-ethoxycarbonyl-2-methyl-6-sulfanylidene-1-pyridinyl)methyl-[(3-fluorophenyl)methyl]-methylazanium has a molecular weight of 374.46 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyano-3-ethoxycarbonyl-2-methyl-6-sulfanylidene-1-pyridinyl)methyl-[(3-fluorophenyl)methyl]-methylazanium is sourced from PubChem (CID 9170440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).