[2-(3-nitroanilino)-2-oxoethyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate

C18H13ClN2O6S — CID 23906080

IUPAC[2-(3-nitroanilino)-2-oxoethyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
SMILESCOc1ccc2c(Cl)c(C(=O)OCC(=O)Nc3cccc([N+](=O)[O-])c3)sc2c1
InChIInChI=1S/C18H13ClN2O6S/c1-26-12-5-6-13-14(8-12)28-17(16(13)19)18(23)27-9-15(22)20-10-3-2-4-11(7-10)21(24)25/h2-8H,9H2,1H3,(H,20,22)
InChIKeyNABKTHMFQZKBDB-UHFFFAOYSA-N
MW420.83 g/mol
LogP4.27
Rot. Bonds6

About [2-(3-nitroanilino)-2-oxoethyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate

[2-(3-nitroanilino)-2-oxoethyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate (PubChem CID 23906080) has the molecular formula C18H13ClN2O6S and a molecular weight of 420.83 g/mol. Its IUPAC name is [2-(3-nitroanilino)-2-oxoethyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(3-nitroanilino)-2-oxoethyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
PubChem CID23906080
Molecular FormulaC18H13ClN2O6S
Molecular Weight420.83 g/mol
Exact Mass420.02
IUPAC Name[2-(3-nitroanilino)-2-oxoethyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
SMILESCOc1ccc2c(Cl)c(C(=O)OCC(=O)Nc3cccc([N+](=O)[O-])c3)sc2c1
InChIInChI=1S/C18H13ClN2O6S/c1-26-12-5-6-13-14(8-12)28-17(16(13)19)18(23)27-9-15(22)20-10-3-2-4-11(7-10)21(24)25/h2-8H,9H2,1H3,(H,20,22)
InChIKeyNABKTHMFQZKBDB-UHFFFAOYSA-N
XLogP4.27
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.83
LogP ≤ 54.27
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-(4-nitroanilino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 3879575
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 3626414
[2-(4-methoxyanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 4858749
2-(4-methoxyphenoxy)-N-(3-nitrophenyl)acetamide
CID 690203
[2-(3-nitroanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate
CID 18288310
[2-(cyclopropylamino)-2-oxoethyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 23987979
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 3938560
3-chloro-6-methoxy-N'-[2-(4-nitrophenoxy)acetyl]-1-benzothiophene-2-carbohydrazide
CID 1013795
N-(3-acetamidophenyl)-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide
CID 2225268
3-chloro-6-methoxy-N-[(Z)-(3-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 6018443
[2-(cyclohexylamino)-2-oxoethyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 23852646
[2-(3-nitroanilino)-2-oxoethyl] 2,5-dichlorobenzoate
CID 2466637

Frequently Asked Questions

What is the IUPAC name of [2-(3-nitroanilino)-2-oxoethyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-(3-nitroanilino)-2-oxoethyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate (CID 23906080) is [2-(3-nitroanilino)-2-oxoethyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-(3-nitroanilino)-2-oxoethyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-(3-nitroanilino)-2-oxoethyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate is COc1ccc2c(Cl)c(C(=O)OCC(=O)Nc3cccc([N+](=O)[O-])c3)sc2c1.
What is the InChIKey of [2-(3-nitroanilino)-2-oxoethyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate?
The InChIKey is NABKTHMFQZKBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O6S/c1-26-12-5-6-13-14(8-12)28-17(16(13)19)18(23)27-9-15(22)20-10-3-2-4-11(7-10)21(24)25/h2-8H,9H2,1H3,(H,20,22).
What are the key properties of [2-(3-nitroanilino)-2-oxoethyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate?
[2-(3-nitroanilino)-2-oxoethyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate has a molecular weight of 420.83 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-nitroanilino)-2-oxoethyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 23906080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).