[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-methylsulfanylbenzoate

C17H16N2O6S — CID 8508080

IUPAC[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-methylsulfanylbenzoate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccc(SC)cc1
InChIInChI=1S/C17H16N2O6S/c1-24-15-9-12(19(22)23)5-8-14(15)18-16(20)10-25-17(21)11-3-6-13(26-2)7-4-11/h3-9H,10H2,1-2H3,(H,18,20)
InChIKeyGCRZNNOTDYUYLW-UHFFFAOYSA-N
MW376.39 g/mol
LogP3.12
Rot. Bonds7

About [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-methylsulfanylbenzoate

[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-methylsulfanylbenzoate (PubChem CID 8508080) has the molecular formula C17H16N2O6S and a molecular weight of 376.39 g/mol. Its IUPAC name is [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-methylsulfanylbenzoate
PubChem CID8508080
Molecular FormulaC17H16N2O6S
Molecular Weight376.39 g/mol
Exact Mass376.07
IUPAC Name[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-methylsulfanylbenzoate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccc(SC)cc1
InChIInChI=1S/C17H16N2O6S/c1-24-15-9-12(19(22)23)5-8-14(15)18-16(20)10-25-17(21)11-3-6-13(26-2)7-4-11/h3-9H,10H2,1-2H3,(H,18,20)
InChIKeyGCRZNNOTDYUYLW-UHFFFAOYSA-N
XLogP3.12
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 53.12
H-Bond Donors ≤ 51
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'}

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Related Compounds

[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3,4-difluorobenzoate
CID 30305797
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 7788460
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 4828826
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate
CID 8618904
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8656547
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 8013183
butyl 4-[2-(2-methoxy-4-nitroanilino)-2-oxoethoxy]benzoate
CID 7984528
1-O-methyl 4-O-[2-(2-methyl-4-nitroanilino)-2-oxoethyl] benzene-1,4-dicarboxylate
CID 18085476
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7587008
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-methoxybenzoate
CID 7861709
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
CID 42038325
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 7568568

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-methylsulfanylbenzoate?
The IUPAC name of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-methylsulfanylbenzoate (CID 8508080) is [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-methylsulfanylbenzoate.
What is the SMILES notation for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-methylsulfanylbenzoate?
The canonical SMILES for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-methylsulfanylbenzoate is COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccc(SC)cc1.
What is the InChIKey of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-methylsulfanylbenzoate?
The InChIKey is GCRZNNOTDYUYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O6S/c1-24-15-9-12(19(22)23)5-8-14(15)18-16(20)10-25-17(21)11-3-6-13(26-2)7-4-11/h3-9H,10H2,1-2H3,(H,18,20).
What are the key properties of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-methylsulfanylbenzoate?
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-methylsulfanylbenzoate has a molecular weight of 376.39 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-methylsulfanylbenzoate is sourced from PubChem (CID 8508080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).