(2-chloro-4-cyano-6-ethoxyphenyl) 5-methylsulfanyl-2-nitrobenzoate

C17H13ClN2O5S — CID 34133634

IUPAC(2-chloro-4-cyano-6-ethoxyphenyl) 5-methylsulfanyl-2-nitrobenzoate
SMILESCCOc1cc(C#N)cc(Cl)c1OC(=O)c1cc(SC)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H13ClN2O5S/c1-3-24-15-7-10(9-19)6-13(18)16(15)25-17(21)12-8-11(26-2)4-5-14(12)20(22)23/h4-8H,3H2,1-2H3
InChIKeyZPAGVHZAZFDWDY-UHFFFAOYSA-N
MW392.82 g/mol
LogP4.46
Rot. Bonds6

About (2-chloro-4-cyano-6-ethoxyphenyl) 5-methylsulfanyl-2-nitrobenzoate

(2-chloro-4-cyano-6-ethoxyphenyl) 5-methylsulfanyl-2-nitrobenzoate (PubChem CID 34133634) has the molecular formula C17H13ClN2O5S and a molecular weight of 392.82 g/mol. Its IUPAC name is (2-chloro-4-cyano-6-ethoxyphenyl) 5-methylsulfanyl-2-nitrobenzoate.

Molecular Properties

Compound Name(2-chloro-4-cyano-6-ethoxyphenyl) 5-methylsulfanyl-2-nitrobenzoate
PubChem CID34133634
Molecular FormulaC17H13ClN2O5S
Molecular Weight392.82 g/mol
Exact Mass392.02
IUPAC Name(2-chloro-4-cyano-6-ethoxyphenyl) 5-methylsulfanyl-2-nitrobenzoate
SMILESCCOc1cc(C#N)cc(Cl)c1OC(=O)c1cc(SC)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H13ClN2O5S/c1-3-24-15-7-10(9-19)6-13(18)16(15)25-17(21)12-8-11(26-2)4-5-14(12)20(22)23/h4-8H,3H2,1-2H3
InChIKeyZPAGVHZAZFDWDY-UHFFFAOYSA-N
XLogP4.46
TPSA102.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.82
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-chloro-4-cyano-6-ethoxyphenyl) 4-(4-acetylpiperazin-1-yl)-3-nitrobenzoate
CID 55377146
(2-chloro-4-cyano-6-ethoxyphenyl) 4-fluorobenzoate
CID 8624270
(2-chloro-4-cyano-6-ethoxyphenyl) 3,5-dimethoxybenzoate
CID 8624290
(2-chloro-4-cyano-6-ethoxyphenyl) 1,3-benzodioxole-4-carboxylate
CID 55966784
(2-chloro-4-cyano-6-ethoxyphenyl) 1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 55572840
(2-chloro-4-cyano-6-ethoxyphenyl) 2-(2-fluorophenyl)acetate
CID 8624307
(2-chloro-4-cyano-6-ethoxyphenyl) 2-(2-chlorophenoxy)acetate
CID 8624320
(2-chloro-4-cyano-6-ethoxyphenyl) 2-(2,6-dimethylphenoxy)acetate
CID 30870537
(2-chloro-4-cyano-6-ethoxyphenyl) 3-(difluoromethoxy)-4-methoxybenzoate
CID 55757496
N-(3-cyanophenyl)-5-methylsulfanyl-2-nitrobenzamide
CID 27872899
[4-(4-cyanophenyl)phenyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 18224920
(2-chloro-4-cyano-6-ethoxyphenyl) 4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 55597520

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-cyano-6-ethoxyphenyl) 5-methylsulfanyl-2-nitrobenzoate?
The IUPAC name of (2-chloro-4-cyano-6-ethoxyphenyl) 5-methylsulfanyl-2-nitrobenzoate (CID 34133634) is (2-chloro-4-cyano-6-ethoxyphenyl) 5-methylsulfanyl-2-nitrobenzoate.
What is the SMILES notation for (2-chloro-4-cyano-6-ethoxyphenyl) 5-methylsulfanyl-2-nitrobenzoate?
The canonical SMILES for (2-chloro-4-cyano-6-ethoxyphenyl) 5-methylsulfanyl-2-nitrobenzoate is CCOc1cc(C#N)cc(Cl)c1OC(=O)c1cc(SC)ccc1[N+](=O)[O-].
What is the InChIKey of (2-chloro-4-cyano-6-ethoxyphenyl) 5-methylsulfanyl-2-nitrobenzoate?
The InChIKey is ZPAGVHZAZFDWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O5S/c1-3-24-15-7-10(9-19)6-13(18)16(15)25-17(21)12-8-11(26-2)4-5-14(12)20(22)23/h4-8H,3H2,1-2H3.
What are the key properties of (2-chloro-4-cyano-6-ethoxyphenyl) 5-methylsulfanyl-2-nitrobenzoate?
(2-chloro-4-cyano-6-ethoxyphenyl) 5-methylsulfanyl-2-nitrobenzoate has a molecular weight of 392.82 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-cyano-6-ethoxyphenyl) 5-methylsulfanyl-2-nitrobenzoate is sourced from PubChem (CID 34133634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).