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

C18H19NO4S — CID 3961030

IUPAC[2-(3,4-dimethylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESCc1ccc(NC(=O)COC(=O)CCC(=O)c2cccs2)cc1C
InChIInChI=1S/C18H19NO4S/c1-12-5-6-14(10-13(12)2)19-17(21)11-23-18(22)8-7-15(20)16-4-3-9-24-16/h3-6,9-10H,7-8,11H2,1-2H3,(H,19,21)
InChIKeyIYORDCPTDSVMDJ-UHFFFAOYSA-N
MW345.42 g/mol
LogP3.51
Rot. Bonds7

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

[2-(3,4-dimethylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (PubChem CID 3961030) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is [2-(3,4-dimethylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Name[2-(3,4-dimethylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
PubChem CID3961030
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name[2-(3,4-dimethylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESCc1ccc(NC(=O)COC(=O)CCC(=O)c2cccs2)cc1C
InChIInChI=1S/C18H19NO4S/c1-12-5-6-14(10-13(12)2)19-17(21)11-23-18(22)8-7-15(20)16-4-3-9-24-16/h3-6,9-10H,7-8,11H2,1-2H3,(H,19,21)
InChIKeyIYORDCPTDSVMDJ-UHFFFAOYSA-N
XLogP3.51
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (CID 3961030) is [2-(3,4-dimethylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.
What is the SMILES notation for [2-(3,4-dimethylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The canonical SMILES for [2-(3,4-dimethylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is Cc1ccc(NC(=O)COC(=O)CCC(=O)c2cccs2)cc1C.
What is the InChIKey of [2-(3,4-dimethylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The InChIKey is IYORDCPTDSVMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-12-5-6-14(10-13(12)2)19-17(21)11-23-18(22)8-7-15(20)16-4-3-9-24-16/h3-6,9-10H,7-8,11H2,1-2H3,(H,19,21).
What are the key properties of [2-(3,4-dimethylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate has a molecular weight of 345.42 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is sourced from PubChem (CID 3961030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).