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

C17H17NO4S — CID 2465528

IUPAC[2-(benzylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESO=C(COC(=O)CCC(=O)c1cccs1)NCc1ccccc1
InChIInChI=1S/C17H17NO4S/c19-14(15-7-4-10-23-15)8-9-17(21)22-12-16(20)18-11-13-5-2-1-3-6-13/h1-7,10H,8-9,11-12H2,(H,18,20)
InChIKeySCJCTQOEFVMMSQ-UHFFFAOYSA-N
MW331.39 g/mol
LogP2.57
Rot. Bonds8

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

[2-(benzylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (PubChem CID 2465528) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
PubChem CID2465528
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Name[2-(benzylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESO=C(COC(=O)CCC(=O)c1cccs1)NCc1ccccc1
InChIInChI=1S/C17H17NO4S/c19-14(15-7-4-10-23-15)8-9-17(21)22-12-16(20)18-11-13-5-2-1-3-6-13/h1-7,10H,8-9,11-12H2,(H,18,20)
InChIKeySCJCTQOEFVMMSQ-UHFFFAOYSA-N
XLogP2.57
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.57
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-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7799608
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7603730
benzyl 4-oxo-4-thiophen-2-ylbutanoate
CID 2358378
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 40678703
[2-(2-methylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7800079
4-[[(4-oxo-4-thiophen-2-ylbutanoyl)amino]methyl]benzamide
CID 108743971
[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7891014
[2-(2-nitroanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 5167185
N-benzylthiophene-2-carboxamide
CID 574227
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-thiophen-2-ylpropanoate
CID 8529201
[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 46790485

Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (CID 2465528) is [2-(benzylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is O=C(COC(=O)CCC(=O)c1cccs1)NCc1ccccc1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The InChIKey is SCJCTQOEFVMMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S/c19-14(15-7-4-10-23-15)8-9-17(21)22-12-16(20)18-11-13-5-2-1-3-6-13/h1-7,10H,8-9,11-12H2,(H,18,20).
What are the key properties of [2-(benzylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
[2-(benzylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate has a molecular weight of 331.39 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is sourced from PubChem (CID 2465528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).