[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C18H17BrN2O5S — CID 5211895

IUPAC[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC1CCc2c(C(=O)OCC(=O)Nc3ccc([N+](=O)[O-])cc3Br)csc2C1
InChIInChI=1S/C18H17BrN2O5S/c1-10-2-4-12-13(9-27-16(12)6-10)18(23)26-8-17(22)20-15-5-3-11(21(24)25)7-14(15)19/h3,5,7,9-10H,2,4,6,8H2,1H3,(H,20,22)
InChIKeyLPYFYZZUGSRMOV-UHFFFAOYSA-N
MW453.31 g/mol
LogP4.34
Rot. Bonds5

About [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 5211895) has the molecular formula C18H17BrN2O5S and a molecular weight of 453.31 g/mol. Its IUPAC name is [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Name[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID5211895
Molecular FormulaC18H17BrN2O5S
Molecular Weight453.31 g/mol
Exact Mass452.00
IUPAC Name[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC1CCc2c(C(=O)OCC(=O)Nc3ccc([N+](=O)[O-])cc3Br)csc2C1
InChIInChI=1S/C18H17BrN2O5S/c1-10-2-4-12-13(9-27-16(12)6-10)18(23)26-8-17(22)20-15-5-3-11(21(24)25)7-14(15)19/h3,5,7,9-10H,2,4,6,8H2,1H3,(H,20,22)
InChIKeyLPYFYZZUGSRMOV-UHFFFAOYSA-N
XLogP4.34
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.31
LogP ≤ 54.34
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-bromo-4-nitroanilino)-2-oxoethyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3661346
[2-(2-methylanilino)-2-oxoethyl] (6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 40783544
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4882954
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 43030985
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-(2-cyanophenyl)benzoate
CID 27704595
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
CID 4023864
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 55485291
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] (6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8893838
N-(2-bromo-4-nitrophenyl)-2-(3-methylazetidin-3-yl)oxyacetamide
CID 102655824
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 55995992
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 23880961
N-(2-bromo-4-nitrophenyl)-2-(3,5-dimethylphenoxy)acetamide
CID 19173082

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 5211895) is [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CC1CCc2c(C(=O)OCC(=O)Nc3ccc([N+](=O)[O-])cc3Br)csc2C1.
What is the InChIKey of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is LPYFYZZUGSRMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O5S/c1-10-2-4-12-13(9-27-16(12)6-10)18(23)26-8-17(22)20-15-5-3-11(21(24)25)7-14(15)19/h3,5,7,9-10H,2,4,6,8H2,1H3,(H,20,22).
What are the key properties of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 453.31 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 5211895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).