[2-(4-methyl-2-nitroanilino)-2-oxoethyl] thiophene-2-carboxylate

C14H12N2O5S — CID 35588003

IUPAC[2-(4-methyl-2-nitroanilino)-2-oxoethyl] thiophene-2-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2cccs2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H12N2O5S/c1-9-4-5-10(11(7-9)16(19)20)15-13(17)8-21-14(18)12-3-2-6-22-12/h2-7H,8H2,1H3,(H,15,17)
InChIKeyJBSRABRCWOLUQC-UHFFFAOYSA-N
MW320.33 g/mol
LogP2.76
Rot. Bonds5

About [2-(4-methyl-2-nitroanilino)-2-oxoethyl] thiophene-2-carboxylate

[2-(4-methyl-2-nitroanilino)-2-oxoethyl] thiophene-2-carboxylate (PubChem CID 35588003) has the molecular formula C14H12N2O5S and a molecular weight of 320.33 g/mol. Its IUPAC name is [2-(4-methyl-2-nitroanilino)-2-oxoethyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(4-methyl-2-nitroanilino)-2-oxoethyl] thiophene-2-carboxylate
PubChem CID35588003
Molecular FormulaC14H12N2O5S
Molecular Weight320.33 g/mol
Exact Mass320.05
IUPAC Name[2-(4-methyl-2-nitroanilino)-2-oxoethyl] thiophene-2-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2cccs2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H12N2O5S/c1-9-4-5-10(11(7-9)16(19)20)15-13(17)8-21-14(18)12-3-2-6-22-12/h2-7H,8H2,1H3,(H,15,17)
InChIKeyJBSRABRCWOLUQC-UHFFFAOYSA-N
XLogP2.76
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 52.76
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-(4-methyl-2-nitroanilino)-2-oxoethyl] 4-tert-butylbenzoate
CID 7500942
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(thiophene-2-carbonyl)benzoate
CID 46811996
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 2497620
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-(dimethylamino)benzoate
CID 7261163
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-(methanesulfonamido)benzoate
CID 41432212
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate
CID 23966770
N-(4-methyl-2-nitrophenyl)-2-propan-2-yloxyacetamide
CID 112604437
2-(2-tert-butylphenoxy)-N-(4-methyl-2-nitrophenyl)acetamide
CID 19173234
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 5057113
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2,6-dimethylquinoline-3-carboxylate
CID 55466849
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991481
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate
CID 3407796

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-2-nitroanilino)-2-oxoethyl] thiophene-2-carboxylate?
The IUPAC name of [2-(4-methyl-2-nitroanilino)-2-oxoethyl] thiophene-2-carboxylate (CID 35588003) is [2-(4-methyl-2-nitroanilino)-2-oxoethyl] thiophene-2-carboxylate.
What is the SMILES notation for [2-(4-methyl-2-nitroanilino)-2-oxoethyl] thiophene-2-carboxylate?
The canonical SMILES for [2-(4-methyl-2-nitroanilino)-2-oxoethyl] thiophene-2-carboxylate is Cc1ccc(NC(=O)COC(=O)c2cccs2)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-methyl-2-nitroanilino)-2-oxoethyl] thiophene-2-carboxylate?
The InChIKey is JBSRABRCWOLUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O5S/c1-9-4-5-10(11(7-9)16(19)20)15-13(17)8-21-14(18)12-3-2-6-22-12/h2-7H,8H2,1H3,(H,15,17).
What are the key properties of [2-(4-methyl-2-nitroanilino)-2-oxoethyl] thiophene-2-carboxylate?
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] thiophene-2-carboxylate has a molecular weight of 320.33 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-2-nitroanilino)-2-oxoethyl] thiophene-2-carboxylate is sourced from PubChem (CID 35588003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).