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

C18H17NO5S — CID 3949499

IUPAC[2-(4-acetylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESCC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)c2cccs2)cc1
InChIInChI=1S/C18H17NO5S/c1-12(20)13-4-6-14(7-5-13)19-17(22)11-24-18(23)9-8-15(21)16-3-2-10-25-16/h2-7,10H,8-9,11H2,1H3,(H,19,22)
InChIKeyUVLVAFANFCKVPZ-UHFFFAOYSA-N
MW359.40 g/mol
LogP3.10
Rot. Bonds8

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

[2-(4-acetylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (PubChem CID 3949499) has the molecular formula C18H17NO5S and a molecular weight of 359.40 g/mol. Its IUPAC name is [2-(4-acetylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Name[2-(4-acetylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
PubChem CID3949499
Molecular FormulaC18H17NO5S
Molecular Weight359.40 g/mol
Exact Mass359.08
IUPAC Name[2-(4-acetylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESCC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)c2cccs2)cc1
InChIInChI=1S/C18H17NO5S/c1-12(20)13-4-6-14(7-5-13)19-17(22)11-24-18(23)9-8-15(21)16-3-2-10-25-16/h2-7,10H,8-9,11H2,1H3,(H,19,22)
InChIKeyUVLVAFANFCKVPZ-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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Frequently Asked Questions

What is the IUPAC name of [2-(4-acetylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The IUPAC name of [2-(4-acetylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (CID 3949499) is [2-(4-acetylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.
What is the SMILES notation for [2-(4-acetylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The canonical SMILES for [2-(4-acetylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is CC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)c2cccs2)cc1.
What is the InChIKey of [2-(4-acetylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The InChIKey is UVLVAFANFCKVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5S/c1-12(20)13-4-6-14(7-5-13)19-17(22)11-24-18(23)9-8-15(21)16-3-2-10-25-16/h2-7,10H,8-9,11H2,1H3,(H,19,22).
What are the key properties of [2-(4-acetylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
[2-(4-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-(4-acetylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is sourced from PubChem (CID 3949499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).