[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate

C18H13N3O8S — CID 46806826

IUPAC[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate
SMILESCOc1ccc(NC(=O)COC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H13N3O8S/c1-28-12-3-4-13(14(8-12)21(26)27)19-17(22)9-29-18(23)16-7-10-6-11(20(24)25)2-5-15(10)30-16/h2-8H,9H2,1H3,(H,19,22)
InChIKeyRNGOGESROZPPAD-UHFFFAOYSA-N
MW431.38 g/mol
LogP3.52
Rot. Bonds7

About [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate

[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate (PubChem CID 46806826) has the molecular formula C18H13N3O8S and a molecular weight of 431.38 g/mol. Its IUPAC name is [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate
PubChem CID46806826
Molecular FormulaC18H13N3O8S
Molecular Weight431.38 g/mol
Exact Mass431.04
IUPAC Name[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate
SMILESCOc1ccc(NC(=O)COC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H13N3O8S/c1-28-12-3-4-13(14(8-12)21(26)27)19-17(22)9-29-18(23)16-7-10-6-11(20(24)25)2-5-15(10)30-16/h2-8H,9H2,1H3,(H,19,22)
InChIKeyRNGOGESROZPPAD-UHFFFAOYSA-N
XLogP3.52
TPSA150.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.38
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 5-nitro-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-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate
CID 46806787
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7648323
(2,5-dimethoxyphenyl)methyl 5-nitro-1-benzothiophene-2-carboxylate
CID 8808561
[2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate
CID 34651074
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
CID 7484411
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 7798270
[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate
CID 8808543
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-methoxybenzoate
CID 7861709
[2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate
CID 8808546
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 7568555
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 3351194
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7587008

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate (CID 46806826) is [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate is COc1ccc(NC(=O)COC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate?
The InChIKey is RNGOGESROZPPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O8S/c1-28-12-3-4-13(14(8-12)21(26)27)19-17(22)9-29-18(23)16-7-10-6-11(20(24)25)2-5-15(10)30-16/h2-8H,9H2,1H3,(H,19,22).
What are the key properties of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate?
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate has a molecular weight of 431.38 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 46806826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).