[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate

C17H18N2O7S — CID 30827243

IUPAC[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)CCCNC(=O)COC(=O)c1cc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C17H18N2O7S/c1-2-25-16(21)4-3-7-18-15(20)10-26-17(22)14-9-11-8-12(19(23)24)5-6-13(11)27-14/h5-6,8-9H,2-4,7,10H2,1H3,(H,18,20)
InChIKeyLZOMBEQHERBEFX-UHFFFAOYSA-N
MW394.41 g/mol
LogP2.43
Rot. Bonds9

About [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate

[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate (PubChem CID 30827243) has the molecular formula C17H18N2O7S and a molecular weight of 394.41 g/mol. Its IUPAC name is [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate
PubChem CID30827243
Molecular FormulaC17H18N2O7S
Molecular Weight394.41 g/mol
Exact Mass394.08
IUPAC Name[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)CCCNC(=O)COC(=O)c1cc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C17H18N2O7S/c1-2-25-16(21)4-3-7-18-15(20)10-26-17(22)14-9-11-8-12(19(23)24)5-6-13(11)27-14/h5-6,8-9H,2-4,7,10H2,1H3,(H,18,20)
InChIKeyLZOMBEQHERBEFX-UHFFFAOYSA-N
XLogP2.43
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate
CID 8808555
[2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate
CID 8808546
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate
CID 8808565
[2-(butylamino)-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8508158
[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate
CID 8808543
N-butyl-5-nitro-1-benzothiophene-2-carboxamide
CID 36710852
[2-(hexylamino)-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8631992
[2-oxo-2-(propylamino)ethyl] 5-amino-1-benzothiophene-2-carboxylate
CID 61321395
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate
CID 46806826
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate
CID 46806787
ethyl 4-(2,4-dinitroanilino)butanoate
CID 2836112
ethyl 4-[(2-fluoro-5-nitrobenzoyl)amino]butanoate
CID 64576557

Frequently Asked Questions

What is the IUPAC name of [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate (CID 30827243) is [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate is CCOC(=O)CCCNC(=O)COC(=O)c1cc2cc([N+](=O)[O-])ccc2s1.
What is the InChIKey of [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate?
The InChIKey is LZOMBEQHERBEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O7S/c1-2-25-16(21)4-3-7-18-15(20)10-26-17(22)14-9-11-8-12(19(23)24)5-6-13(11)27-14/h5-6,8-9H,2-4,7,10H2,1H3,(H,18,20).
What are the key properties of [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate?
[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate has a molecular weight of 394.41 g/mol, XLogP of 2.43, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 30827243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).