[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C18H18N2O5S — CID 7291745

IUPAC[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCc1cccc([N+](=O)[O-])c1NC(=O)COC(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C18H18N2O5S/c1-11-5-4-7-13(20(23)24)17(11)19-16(21)10-25-18(22)15-9-12-6-2-3-8-14(12)26-15/h4-5,7,9H,2-3,6,8,10H2,1H3,(H,19,21)
InChIKeyUEGQJSZFHPPVSW-UHFFFAOYSA-N
MW374.42 g/mol
LogP3.64
Rot. Bonds5

About [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 7291745) has the molecular formula C18H18N2O5S and a molecular weight of 374.42 g/mol. Its IUPAC name is [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID7291745
Molecular FormulaC18H18N2O5S
Molecular Weight374.42 g/mol
Exact Mass374.09
IUPAC Name[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCc1cccc([N+](=O)[O-])c1NC(=O)COC(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C18H18N2O5S/c1-11-5-4-7-13(20(23)24)17(11)19-16(21)10-25-18(22)15-9-12-6-2-3-8-14(12)26-15/h4-5,7,9H,2-3,6,8,10H2,1H3,(H,19,21)
InChIKeyUEGQJSZFHPPVSW-UHFFFAOYSA-N
XLogP3.64
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 53.64
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'}

Analyze [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7238653
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate
CID 7418660
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 7837798
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7623584
[2-(4-methylanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2414670
[2-(3,4-dimethylanilino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7352086
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7351967
[2-(2,5-dimethylanilino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7352124
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 7509067
[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 3900198
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666196
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2615890

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 7291745) is [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is Cc1cccc([N+](=O)[O-])c1NC(=O)COC(=O)c1cc2c(s1)CCCC2.
What is the InChIKey of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is UEGQJSZFHPPVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5S/c1-11-5-4-7-13(20(23)24)17(11)19-16(21)10-25-18(22)15-9-12-6-2-3-8-14(12)26-15/h4-5,7,9H,2-3,6,8,10H2,1H3,(H,19,21).
What are the key properties of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 374.42 g/mol, XLogP of 3.64, 5 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] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 7291745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).