[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate

C19H22N2O6S — CID 7683660

IUPAC[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate
SMILESCCCc1cc(C(=O)OCC(=O)Nc2cc(OC)c([N+](=O)[O-])cc2C)sc1C
InChIInChI=1S/C19H22N2O6S/c1-5-6-13-8-17(28-12(13)3)19(23)27-10-18(22)20-14-9-16(26-4)15(21(24)25)7-11(14)2/h7-9H,5-6,10H2,1-4H3,(H,20,22)
InChIKeyAOWNECSBGPOZMP-UHFFFAOYSA-N
MW406.46 g/mol
LogP4.03
Rot. Bonds8

About [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate

[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate (PubChem CID 7683660) has the molecular formula C19H22N2O6S and a molecular weight of 406.46 g/mol. Its IUPAC name is [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate
PubChem CID7683660
Molecular FormulaC19H22N2O6S
Molecular Weight406.46 g/mol
Exact Mass406.12
IUPAC Name[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate
SMILESCCCc1cc(C(=O)OCC(=O)Nc2cc(OC)c([N+](=O)[O-])cc2C)sc1C
InChIInChI=1S/C19H22N2O6S/c1-5-6-13-8-17(28-12(13)3)19(23)27-10-18(22)20-14-9-16(26-4)15(21(24)25)7-11(14)2/h7-9H,5-6,10H2,1-4H3,(H,20,22)
InChIKeyAOWNECSBGPOZMP-UHFFFAOYSA-N
XLogP4.03
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 54.03
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-methyl-6-nitroanilino)-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate
CID 7418660
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 7847523
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-ethoxyacetate
CID 4874977
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 7870798
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2,3-dimethylbenzoate
CID 7968354
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7522917
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 7840636
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(methylamino)benzoate
CID 4005338
[2-(4-methoxyanilino)-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate
CID 7683649
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010582
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 7800968
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 4223376

Frequently Asked Questions

What is the IUPAC name of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate?
The IUPAC name of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate (CID 7683660) is [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate.
What is the SMILES notation for [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate?
The canonical SMILES for [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate is CCCc1cc(C(=O)OCC(=O)Nc2cc(OC)c([N+](=O)[O-])cc2C)sc1C.
What is the InChIKey of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate?
The InChIKey is AOWNECSBGPOZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O6S/c1-5-6-13-8-17(28-12(13)3)19(23)27-10-18(22)20-14-9-16(26-4)15(21(24)25)7-11(14)2/h7-9H,5-6,10H2,1-4H3,(H,20,22).
What are the key properties of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate?
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate has a molecular weight of 406.46 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate is sourced from PubChem (CID 7683660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).