[2-(3-acetylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate

C18H17NO5S — CID 2089610

IUPAC[2-(3-acetylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESCC(=O)c1cccc(NC(=O)COC(=O)CCC(=O)c2cccs2)c1
InChIInChI=1S/C18H17NO5S/c1-12(20)13-4-2-5-14(10-13)19-17(22)11-24-18(23)8-7-15(21)16-6-3-9-25-16/h2-6,9-10H,7-8,11H2,1H3,(H,19,22)
InChIKeyXVCYXKYAWVHLKU-UHFFFAOYSA-N
MW359.40 g/mol
LogP3.10
Rot. Bonds8

About [2-(3-acetylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate

[2-(3-acetylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (PubChem CID 2089610) has the molecular formula C18H17NO5S and a molecular weight of 359.40 g/mol. Its IUPAC name is [2-(3-acetylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Name[2-(3-acetylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
PubChem CID2089610
Molecular FormulaC18H17NO5S
Molecular Weight359.40 g/mol
Exact Mass359.08
IUPAC Name[2-(3-acetylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESCC(=O)c1cccc(NC(=O)COC(=O)CCC(=O)c2cccs2)c1
InChIInChI=1S/C18H17NO5S/c1-12(20)13-4-2-5-14(10-13)19-17(22)11-24-18(23)8-7-15(21)16-6-3-9-25-16/h2-6,9-10H,7-8,11H2,1H3,(H,19,22)
InChIKeyXVCYXKYAWVHLKU-UHFFFAOYSA-N
XLogP3.10
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-Methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 3962011
[2-(2-Methylsulfanylanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 2368139
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2370755
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2437605
[2-Oxo-2-[4-(propanoylamino)phenyl]ethyl] 2-thiophen-3-ylacetate
CID 7968658
N-(3-acetylphenyl)thiophene-2-carboxamide
CID 673733
[2-(2,5-difluoroanilino)-2-oxoethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate
CID 2340519
[2-(3-Acetylanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 2353604
N-(3-acetylphenyl)-5-ethyl-4-methylthiophene-2-carboxamide
CID 2438918
2-Oxo-2-(thiophen-2-yl)ethyl 2-[(4-fluorophenyl)amino]-4-oxo-4-phenylbutanoate
CID 2930750
2-Oxo-2-(thiophen-2-yl)ethyl 2-[(2,5-dimethylphenyl)amino]-4-oxo-4-phenylbutanoate
CID 2931822
[2-(4-Acetylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 3949499

Frequently Asked Questions

What is the IUPAC name of [2-(3-acetylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The IUPAC name of [2-(3-acetylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (CID 2089610) is [2-(3-acetylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.
What is the SMILES notation for [2-(3-acetylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The canonical SMILES for [2-(3-acetylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is CC(=O)c1cccc(NC(=O)COC(=O)CCC(=O)c2cccs2)c1.
What is the InChIKey of [2-(3-acetylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The InChIKey is XVCYXKYAWVHLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5S/c1-12(20)13-4-2-5-14(10-13)19-17(22)11-24-18(23)8-7-15(21)16-6-3-9-25-16/h2-6,9-10H,7-8,11H2,1H3,(H,19,22).
What are the key properties of [2-(3-acetylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
[2-(3-acetylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate has a molecular weight of 359.40 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-acetylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is sourced from PubChem (CID 2089610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).