[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate

C18H19NO4S2 — CID 7603730

IUPAC[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESO=C(COC(=O)CCC(=O)c1cccs1)NCCSc1ccccc1
InChIInChI=1S/C18H19NO4S2/c20-15(16-7-4-11-25-16)8-9-18(22)23-13-17(21)19-10-12-24-14-5-2-1-3-6-14/h1-7,11H,8-10,12-13H2,(H,19,21)
InChIKeyDCXNYTFZRVHGIH-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.16
Rot. Bonds10

About [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate

[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate (PubChem CID 7603730) has the molecular formula C18H19NO4S2 and a molecular weight of 377.49 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate
PubChem CID7603730
Molecular FormulaC18H19NO4S2
Molecular Weight377.49 g/mol
Exact Mass377.08
IUPAC Name[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESO=C(COC(=O)CCC(=O)c1cccs1)NCCSc1ccccc1
InChIInChI=1S/C18H19NO4S2/c20-15(16-7-4-11-25-16)8-9-18(22)23-13-17(21)19-10-12-24-14-5-2-1-3-6-14/h1-7,11H,8-10,12-13H2,(H,19,21)
InChIKeyDCXNYTFZRVHGIH-UHFFFAOYSA-N
XLogP3.16
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-(benzylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2465528
[2-oxo-2-[2-[[2-(3-phenylsulfanylpropanoyloxy)acetyl]amino]ethylamino]ethyl] 3-phenylsulfanylpropanoate
CID 16531150
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7799608
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 40678703
N-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]thiophene-2-carboxamide
CID 26444525
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-acetamido-3-thiophen-2-ylpropanoate
CID 43040903
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-(4-methoxyphenyl)propanoate
CID 7628890
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7891018
[2-(2-methylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7800079
[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2-thiophen-2-ylacetate
CID 8861846
[2-(2-carbamoylanilino)-2-oxoethyl] 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate
CID 47012037

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The IUPAC name of [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate (CID 7603730) is [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate.
What is the SMILES notation for [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The canonical SMILES for [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate is O=C(COC(=O)CCC(=O)c1cccs1)NCCSc1ccccc1.
What is the InChIKey of [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The InChIKey is DCXNYTFZRVHGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S2/c20-15(16-7-4-11-25-16)8-9-18(22)23-13-17(21)19-10-12-24-14-5-2-1-3-6-14/h1-7,11H,8-10,12-13H2,(H,19,21).
What are the key properties of [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate?
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate has a molecular weight of 377.49 g/mol, XLogP of 3.16, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate is sourced from PubChem (CID 7603730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).