[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate

C18H20N2O5S — CID 7418660

IUPAC[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate
SMILESCCCc1cc(C(=O)OCC(=O)Nc2c(C)cccc2[N+](=O)[O-])sc1C
InChIInChI=1S/C18H20N2O5S/c1-4-6-13-9-15(26-12(13)3)18(22)25-10-16(21)19-17-11(2)7-5-8-14(17)20(23)24/h5,7-9H,4,6,10H2,1-3H3,(H,19,21)
InChIKeySISPVZNZRGLHKQ-UHFFFAOYSA-N
MW376.43 g/mol
LogP4.02
Rot. Bonds7

About [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate

[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate (PubChem CID 7418660) has the molecular formula C18H20N2O5S and a molecular weight of 376.43 g/mol. Its IUPAC name is [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate
PubChem CID7418660
Molecular FormulaC18H20N2O5S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC Name[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate
SMILESCCCc1cc(C(=O)OCC(=O)Nc2c(C)cccc2[N+](=O)[O-])sc1C
InChIInChI=1S/C18H20N2O5S/c1-4-6-13-9-15(26-12(13)3)18(22)25-10-16(21)19-17-11(2)7-5-8-14(17)20(23)24/h5,7-9H,4,6,10H2,1-3H3,(H,19,21)
InChIKeySISPVZNZRGLHKQ-UHFFFAOYSA-N
XLogP4.02
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methylthiophene-2-carboxylate
CID 7837798
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 7800968
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7291745
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate
CID 7683660
[2-(4-methylanilino)-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate
CID 7683646
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666196
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 7509067
[2-(4-methoxyanilino)-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate
CID 7683649
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5-methyl-4-propylthiophene-2-carboxylate
CID 7418951
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-methoxybenzoate
CID 7811082
[2-(2,6-dichloroanilino)-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 7847473
[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 5-methyl-4-propylthiophene-2-carboxylate
CID 7418970

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate?
The IUPAC name of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate (CID 7418660) is [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate.
What is the SMILES notation for [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate?
The canonical SMILES for [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate is CCCc1cc(C(=O)OCC(=O)Nc2c(C)cccc2[N+](=O)[O-])sc1C.
What is the InChIKey of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate?
The InChIKey is SISPVZNZRGLHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S/c1-4-6-13-9-15(26-12(13)3)18(22)25-10-16(21)19-17-11(2)7-5-8-14(17)20(23)24/h5,7-9H,4,6,10H2,1-3H3,(H,19,21).
What are the key properties of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate?
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate has a molecular weight of 376.43 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate is sourced from PubChem (CID 7418660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).