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

C17H17NO4S — CID 7800079

IUPAC[2-(2-methylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESCc1ccccc1NC(=O)COC(=O)CCC(=O)c1cccs1
InChIInChI=1S/C17H17NO4S/c1-12-5-2-3-6-13(12)18-16(20)11-22-17(21)9-8-14(19)15-7-4-10-23-15/h2-7,10H,8-9,11H2,1H3,(H,18,20)
InChIKeyDZHARHNUDIFUAN-UHFFFAOYSA-N
MW331.39 g/mol
LogP3.20
Rot. Bonds7

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

[2-(2-methylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (PubChem CID 7800079) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is [2-(2-methylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Name[2-(2-methylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
PubChem CID7800079
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Name[2-(2-methylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESCc1ccccc1NC(=O)COC(=O)CCC(=O)c1cccs1
InChIInChI=1S/C17H17NO4S/c1-12-5-2-3-6-13(12)18-16(20)11-22-17(21)9-8-14(19)15-7-4-10-23-15/h2-7,10H,8-9,11H2,1H3,(H,18,20)
InChIKeyDZHARHNUDIFUAN-UHFFFAOYSA-N
XLogP3.20
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7891014
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7890967
[2-(2-nitroanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 5167185
[2-(2-methylanilino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 7238274
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 40678703
[2-oxo-2-[2-[[2-(4-oxo-4-thiophen-2-ylbutanoyl)oxyacetyl]amino]ethylamino]ethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 16540287
[2-(2-carbamoylanilino)-2-oxoethyl] 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate
CID 47012037
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7891011
ethyl 4-[[2-(4-oxo-4-thiophen-2-ylbutanoyl)oxyacetyl]amino]benzoate
CID 2465519
[2-(benzylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2465528
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7800048
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7800136

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The IUPAC name of [2-(2-methylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (CID 7800079) is [2-(2-methylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.
What is the SMILES notation for [2-(2-methylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The canonical SMILES for [2-(2-methylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is Cc1ccccc1NC(=O)COC(=O)CCC(=O)c1cccs1.
What is the InChIKey of [2-(2-methylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The InChIKey is DZHARHNUDIFUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-12-5-2-3-6-13(12)18-16(20)11-22-17(21)9-8-14(19)15-7-4-10-23-15/h2-7,10H,8-9,11H2,1H3,(H,18,20).
What are the key properties of [2-(2-methylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
[2-(2-methylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate has a molecular weight of 331.39 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is sourced from PubChem (CID 7800079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).