[2-(benzylcarbamoylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate

C15H13N3O6S — CID 4832447

IUPAC[2-(benzylcarbamoylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])s1)NC(=O)NCc1ccccc1
InChIInChI=1S/C15H13N3O6S/c19-12(17-15(21)16-8-10-4-2-1-3-5-10)9-24-14(20)11-6-7-13(25-11)18(22)23/h1-7H,8-9H2,(H2,16,17,19,21)
InChIKeyAAORDTZDTMACMK-UHFFFAOYSA-N
MW363.35 g/mol
LogP1.84
Rot. Bonds6

About [2-(benzylcarbamoylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate

[2-(benzylcarbamoylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate (PubChem CID 4832447) has the molecular formula C15H13N3O6S and a molecular weight of 363.35 g/mol. Its IUPAC name is [2-(benzylcarbamoylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(benzylcarbamoylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
PubChem CID4832447
Molecular FormulaC15H13N3O6S
Molecular Weight363.35 g/mol
Exact Mass363.05
IUPAC Name[2-(benzylcarbamoylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])s1)NC(=O)NCc1ccccc1
InChIInChI=1S/C15H13N3O6S/c19-12(17-15(21)16-8-10-4-2-1-3-5-10)9-24-14(20)11-6-7-13(25-11)18(22)23/h1-7H,8-9H2,(H2,16,17,19,21)
InChIKeyAAORDTZDTMACMK-UHFFFAOYSA-N
XLogP1.84
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.35
LogP ≤ 51.84
H-Bond Donors ≤ 52
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

CID 4834963
CID 4834963
[2-(2,4-Dimethylanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 2378433
[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 2401181
(2-Anilino-2-oxoethyl) 5-nitrothiophene-2-carboxylate
CID 2401195
[2-(Benzhydrylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 2416409
5-Nitro-2-thiophenecarboxylic acid [2-oxo-2-(1-phenylethylamino)ethyl] ester
CID 3303189
[1-[(2-Methylcyclohexyl)amino]-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
CID 25162785
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-nitrobenzoate
CID 2364024
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-methyl-4-nitrobenzoate
CID 2364067
[2-[(2,3-Dimethylcyclohexyl)amino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 3977768
5-Nitro-2-thiophenecarboxylic acid [2-oxo-2-[(phenylmethyl)amino]ethyl] ester
CID 4651019
[2-Oxo-2-(2-phenylethylamino)ethyl] 5-nitrothiophene-2-carboxylate
CID 7459101

Frequently Asked Questions

What is the IUPAC name of [2-(benzylcarbamoylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The IUPAC name of [2-(benzylcarbamoylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate (CID 4832447) is [2-(benzylcarbamoylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate.
What is the SMILES notation for [2-(benzylcarbamoylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The canonical SMILES for [2-(benzylcarbamoylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate is O=C(COC(=O)c1ccc([N+](=O)[O-])s1)NC(=O)NCc1ccccc1.
What is the InChIKey of [2-(benzylcarbamoylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The InChIKey is AAORDTZDTMACMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O6S/c19-12(17-15(21)16-8-10-4-2-1-3-5-10)9-24-14(20)11-6-7-13(25-11)18(22)23/h1-7H,8-9H2,(H2,16,17,19,21).
What are the key properties of [2-(benzylcarbamoylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
[2-(benzylcarbamoylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate has a molecular weight of 363.35 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylcarbamoylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate is sourced from PubChem (CID 4832447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).