[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-[(4-chlorobenzoyl)amino]butanoate

C19H21ClN2O4S — CID 28571186

IUPAC[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-[(4-chlorobenzoyl)amino]butanoate
SMILESO=C(COC(=O)CCCNC(=O)c1ccc(Cl)cc1)NCCc1cccs1
InChIInChI=1S/C19H21ClN2O4S/c20-15-7-5-14(6-8-15)19(25)22-10-1-4-18(24)26-13-17(23)21-11-9-16-3-2-12-27-16/h2-3,5-8,12H,1,4,9-11,13H2,(H,21,23)(H,22,25)
InChIKeyHNCFAAUPHXCVPU-UHFFFAOYSA-N
MW408.91 g/mol
LogP2.81
Rot. Bonds10

About [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-[(4-chlorobenzoyl)amino]butanoate

[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-[(4-chlorobenzoyl)amino]butanoate (PubChem CID 28571186) has the molecular formula C19H21ClN2O4S and a molecular weight of 408.91 g/mol. Its IUPAC name is [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-[(4-chlorobenzoyl)amino]butanoate.

Molecular Properties

Compound Name[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-[(4-chlorobenzoyl)amino]butanoate
PubChem CID28571186
Molecular FormulaC19H21ClN2O4S
Molecular Weight408.91 g/mol
Exact Mass408.09
IUPAC Name[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-[(4-chlorobenzoyl)amino]butanoate
SMILESO=C(COC(=O)CCCNC(=O)c1ccc(Cl)cc1)NCCc1cccs1
InChIInChI=1S/C19H21ClN2O4S/c20-15-7-5-14(6-8-15)19(25)22-10-1-4-18(24)26-13-17(23)21-11-9-16-3-2-12-27-16/h2-3,5-8,12H,1,4,9-11,13H2,(H,21,23)(H,22,25)
InChIKeyHNCFAAUPHXCVPU-UHFFFAOYSA-N
XLogP2.81
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-thiophen-2-ylpropanoate
CID 8529845
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-[(4-chlorobenzoyl)amino]acetate
CID 7899204
[2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 4-[(4-chlorobenzoyl)amino]butanoate
CID 27915905
[2-(methylamino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate
CID 4795054
[2-(furan-2-carbonylamino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate
CID 24557874
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 3-[(4-chlorobenzoyl)amino]propanoate
CID 7827108
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2,5-dichlorobenzoate
CID 7604407
[2-(3-methylanilino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate
CID 78762583
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-(5-chloro-2-methoxyphenyl)acetate
CID 8616487
4-chloro-N-[2-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydrobromide
CID 138996591
4-sulfanyl-N-(2-thiophen-2-ylethyl)benzamide
CID 107021162
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 7604734

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-[(4-chlorobenzoyl)amino]butanoate?
The IUPAC name of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-[(4-chlorobenzoyl)amino]butanoate (CID 28571186) is [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-[(4-chlorobenzoyl)amino]butanoate.
What is the SMILES notation for [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-[(4-chlorobenzoyl)amino]butanoate?
The canonical SMILES for [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-[(4-chlorobenzoyl)amino]butanoate is O=C(COC(=O)CCCNC(=O)c1ccc(Cl)cc1)NCCc1cccs1.
What is the InChIKey of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-[(4-chlorobenzoyl)amino]butanoate?
The InChIKey is HNCFAAUPHXCVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O4S/c20-15-7-5-14(6-8-15)19(25)22-10-1-4-18(24)26-13-17(23)21-11-9-16-3-2-12-27-16/h2-3,5-8,12H,1,4,9-11,13H2,(H,21,23)(H,22,25).
What are the key properties of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-[(4-chlorobenzoyl)amino]butanoate?
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-[(4-chlorobenzoyl)amino]butanoate has a molecular weight of 408.91 g/mol, XLogP of 2.81, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-[(4-chlorobenzoyl)amino]butanoate is sourced from PubChem (CID 28571186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).