[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate

C17H16ClNO4S — CID 2429814

IUPAC[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESO=C(COC(=O)CCC(=O)c1cccs1)NCc1ccc(Cl)cc1
InChIInChI=1S/C17H16ClNO4S/c18-13-5-3-12(4-6-13)10-19-16(21)11-23-17(22)8-7-14(20)15-2-1-9-24-15/h1-6,9H,7-8,10-11H2,(H,19,21)
InChIKeyBXBPJSGIPOAWFX-UHFFFAOYSA-N
MW365.84 g/mol
LogP3.22
Rot. Bonds8

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

[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (PubChem CID 2429814) has the molecular formula C17H16ClNO4S and a molecular weight of 365.84 g/mol. Its IUPAC name is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
PubChem CID2429814
Molecular FormulaC17H16ClNO4S
Molecular Weight365.84 g/mol
Exact Mass365.05
IUPAC Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESO=C(COC(=O)CCC(=O)c1cccs1)NCc1ccc(Cl)cc1
InChIInChI=1S/C17H16ClNO4S/c18-13-5-3-12(4-6-13)10-19-16(21)11-23-17(22)8-7-14(20)15-2-1-9-24-15/h1-6,9H,7-8,10-11H2,(H,19,21)
InChIKeyBXBPJSGIPOAWFX-UHFFFAOYSA-N
XLogP3.22
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.84
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (CID 2429814) is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.
What is the SMILES notation for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The canonical SMILES for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is O=C(COC(=O)CCC(=O)c1cccs1)NCc1ccc(Cl)cc1.
What is the InChIKey of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The InChIKey is BXBPJSGIPOAWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO4S/c18-13-5-3-12(4-6-13)10-19-16(21)11-23-17(22)8-7-14(20)15-2-1-9-24-15/h1-6,9H,7-8,10-11H2,(H,19,21).
What are the key properties of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate has a molecular weight of 365.84 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is sourced from PubChem (CID 2429814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).