[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate

C19H21NO4S — CID 40678703

IUPAC[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESCc1ccccc1CCNC(=O)COC(=O)CCC(=O)c1cccs1
InChIInChI=1S/C19H21NO4S/c1-14-5-2-3-6-15(14)10-11-20-18(22)13-24-19(23)9-8-16(21)17-7-4-12-25-17/h2-7,12H,8-11,13H2,1H3,(H,20,22)
InChIKeyMFFQOUFGEITLIE-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.92
Rot. Bonds9

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

[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (PubChem CID 40678703) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Name[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
PubChem CID40678703
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Name[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESCc1ccccc1CCNC(=O)COC(=O)CCC(=O)c1cccs1
InChIInChI=1S/C19H21NO4S/c1-14-5-2-3-6-15(14)10-11-20-18(22)13-24-19(23)9-8-16(21)17-7-4-12-25-17/h2-7,12H,8-11,13H2,1H3,(H,20,22)
InChIKeyMFFQOUFGEITLIE-UHFFFAOYSA-N
XLogP2.92
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[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-methylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7800079
[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7891014
[2-(benzylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2465528
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7603730
N-[(2-methylphenyl)methyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 9104484
N-[4-[2-(2-methylphenyl)ethylamino]-4-oxobutyl]thiophene-2-carboxamide
CID 18114572
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7799608
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-phenoxybutanoate
CID 8578548
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
CID 8808349
[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl] 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate
CID 24519817
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 3-(3-methylphenoxy)propanoate
CID 8578267

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The IUPAC name of [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (CID 40678703) is [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.
What is the SMILES notation for [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The canonical SMILES for [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is Cc1ccccc1CCNC(=O)COC(=O)CCC(=O)c1cccs1.
What is the InChIKey of [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The InChIKey is MFFQOUFGEITLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-14-5-2-3-6-15(14)10-11-20-18(22)13-24-19(23)9-8-16(21)17-7-4-12-25-17/h2-7,12H,8-11,13H2,1H3,(H,20,22).
What are the key properties of [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate has a molecular weight of 359.45 g/mol, XLogP of 2.92, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is sourced from PubChem (CID 40678703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).