[2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate

C21H19N3O7S — CID 34651074

IUPAC[2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate
SMILESCOc1cccc(NC(=O)CN(C)C(=O)COC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)c1
InChIInChI=1S/C21H19N3O7S/c1-23(11-19(25)22-14-4-3-5-16(10-14)30-2)20(26)12-31-21(27)18-9-13-8-15(24(28)29)6-7-17(13)32-18/h3-10H,11-12H2,1-2H3,(H,22,25)
InChIKeyXFWHJHCYWNGEHC-UHFFFAOYSA-N
MW457.46 g/mol
LogP3.07
Rot. Bonds8

About [2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate

[2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate (PubChem CID 34651074) has the molecular formula C21H19N3O7S and a molecular weight of 457.46 g/mol. Its IUPAC name is [2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate
PubChem CID34651074
Molecular FormulaC21H19N3O7S
Molecular Weight457.46 g/mol
Exact Mass457.09
IUPAC Name[2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate
SMILESCOc1cccc(NC(=O)CN(C)C(=O)COC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)c1
InChIInChI=1S/C21H19N3O7S/c1-23(11-19(25)22-14-4-3-5-16(10-14)30-2)20(26)12-31-21(27)18-9-13-8-15(24(28)29)6-7-17(13)32-18/h3-10H,11-12H2,1-2H3,(H,22,25)
InChIKeyXFWHJHCYWNGEHC-UHFFFAOYSA-N
XLogP3.07
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

N-(3-methoxyphenyl)-2-[methyl-[2-(4-nitrophenoxy)acetyl]amino]acetamide
CID 9012039
N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide
CID 17397125
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate
CID 46806826
[2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 9344187
[2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 9346554
[2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-methylbenzoate
CID 9202484
[2-(3-methoxyanilino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 7684829
[2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 9290641
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-5-nitro-1-benzothiophene-2-carboxamide
CID 17406719
N-(3-methoxyphenyl)-2-[methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]amino]acetamide
CID 9198763
[2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 8540552
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 46818282

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate (CID 34651074) is [2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate is COc1cccc(NC(=O)CN(C)C(=O)COC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)c1.
What is the InChIKey of [2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate?
The InChIKey is XFWHJHCYWNGEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O7S/c1-23(11-19(25)22-14-4-3-5-16(10-14)30-2)20(26)12-31-21(27)18-9-13-8-15(24(28)29)6-7-17(13)32-18/h3-10H,11-12H2,1-2H3,(H,22,25).
What are the key properties of [2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate?
[2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate has a molecular weight of 457.46 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 34651074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).