[2-oxo-2-(prop-2-enylamino)ethyl] 5-acetylthiophene-2-carboxylate

C12H13NO4S — CID 18123166

IUPAC[2-oxo-2-(prop-2-enylamino)ethyl] 5-acetylthiophene-2-carboxylate
SMILESC=CCNC(=O)COC(=O)c1ccc(C(C)=O)s1
InChIInChI=1S/C12H13NO4S/c1-3-6-13-11(15)7-17-12(16)10-5-4-9(18-10)8(2)14/h3-5H,1,6-7H2,2H3,(H,13,15)
InChIKeyQNRXSAXPKKXMQX-UHFFFAOYSA-N
MW267.31 g/mol
LogP1.41
Rot. Bonds6

About [2-oxo-2-(prop-2-enylamino)ethyl] 5-acetylthiophene-2-carboxylate

[2-oxo-2-(prop-2-enylamino)ethyl] 5-acetylthiophene-2-carboxylate (PubChem CID 18123166) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-enylamino)ethyl] 5-acetylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-enylamino)ethyl] 5-acetylthiophene-2-carboxylate
PubChem CID18123166
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Name[2-oxo-2-(prop-2-enylamino)ethyl] 5-acetylthiophene-2-carboxylate
SMILESC=CCNC(=O)COC(=O)c1ccc(C(C)=O)s1
InChIInChI=1S/C12H13NO4S/c1-3-6-13-11(15)7-17-12(16)10-5-4-9(18-10)8(2)14/h3-5H,1,6-7H2,2H3,(H,13,15)
InChIKeyQNRXSAXPKKXMQX-UHFFFAOYSA-N
XLogP1.41
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(prop-2-enylamino)ethyl] 2-bromobenzoate
CID 2623905
[2-(2-acetylanilino)-2-oxoethyl] 5-acetylthiophene-2-carboxylate
CID 18123172
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 5-acetylthiophene-2-carboxylate
CID 18169787
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 5-acetylthiophene-2-carboxylate
CID 18123290
[2-oxo-2-(prop-2-enylamino)ethyl] 2,4-dihydroxybenzoate
CID 2645392
(4-ethenylphenyl)methyl 5-acetylthiophene-2-carboxylate
CID 172538888
[2-oxo-2-(prop-2-enylamino)ethyl] 2-[methyl(phenyl)carbamoyl]benzoate
CID 2685461
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 5-acetylthiophene-2-carboxylate
CID 18123082
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 5-acetylthiophene-2-carboxylate
CID 18123295
[2-oxo-2-(prop-2-enylamino)ethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 16527327
[2-(2-benzylanilino)-2-oxoethyl] 5-acetylthiophene-2-carboxylate
CID 18123150
[2-oxo-2-(prop-2-enylamino)ethyl] 3,4,5-trimethoxybenzoate
CID 2572044

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-enylamino)ethyl] 5-acetylthiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-(prop-2-enylamino)ethyl] 5-acetylthiophene-2-carboxylate (CID 18123166) is [2-oxo-2-(prop-2-enylamino)ethyl] 5-acetylthiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(prop-2-enylamino)ethyl] 5-acetylthiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(prop-2-enylamino)ethyl] 5-acetylthiophene-2-carboxylate is C=CCNC(=O)COC(=O)c1ccc(C(C)=O)s1.
What is the InChIKey of [2-oxo-2-(prop-2-enylamino)ethyl] 5-acetylthiophene-2-carboxylate?
The InChIKey is QNRXSAXPKKXMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4S/c1-3-6-13-11(15)7-17-12(16)10-5-4-9(18-10)8(2)14/h3-5H,1,6-7H2,2H3,(H,13,15).
What are the key properties of [2-oxo-2-(prop-2-enylamino)ethyl] 5-acetylthiophene-2-carboxylate?
[2-oxo-2-(prop-2-enylamino)ethyl] 5-acetylthiophene-2-carboxylate has a molecular weight of 267.31 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-enylamino)ethyl] 5-acetylthiophene-2-carboxylate is sourced from PubChem (CID 18123166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).