[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-benzamido-3-phenylpropanoate

C22H18ClNO4S — CID 16503859

IUPAC[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-benzamido-3-phenylpropanoate
SMILESO=C(CC(NC(=O)c1ccccc1)c1ccccc1)OCC(=O)c1ccc(Cl)s1
InChIInChI=1S/C22H18ClNO4S/c23-20-12-11-19(29-20)18(25)14-28-21(26)13-17(15-7-3-1-4-8-15)24-22(27)16-9-5-2-6-10-16/h1-12,17H,13-14H2,(H,24,27)
InChIKeyLLUSQYJIVXHODU-UHFFFAOYSA-N
MW427.91 g/mol
LogP4.69
Rot. Bonds8

About [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-benzamido-3-phenylpropanoate

[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-benzamido-3-phenylpropanoate (PubChem CID 16503859) has the molecular formula C22H18ClNO4S and a molecular weight of 427.91 g/mol. Its IUPAC name is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-benzamido-3-phenylpropanoate.

Molecular Properties

Compound Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-benzamido-3-phenylpropanoate
PubChem CID16503859
Molecular FormulaC22H18ClNO4S
Molecular Weight427.91 g/mol
Exact Mass427.06
IUPAC Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-benzamido-3-phenylpropanoate
SMILESO=C(CC(NC(=O)c1ccccc1)c1ccccc1)OCC(=O)c1ccc(Cl)s1
InChIInChI=1S/C22H18ClNO4S/c23-20-12-11-19(29-20)18(25)14-28-21(26)13-17(15-7-3-1-4-8-15)24-22(27)16-9-5-2-6-10-16/h1-12,17H,13-14H2,(H,24,27)
InChIKeyLLUSQYJIVXHODU-UHFFFAOYSA-N
XLogP4.69
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.91
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(5-chlorothiophene-2-carbonyl)amino]-3-phenylpropanoic acid
CID 43092663
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 2547791
5-chloro-N-(2-hydroxy-1-phenylethyl)thiophene-2-carboxamide
CID 63182495
[2-(4-methoxyphenyl)-2-oxoethyl] (3S)-3-benzamido-3-phenylpropanoate
CID 7214914
N-(2-bromo-1-phenylethyl)-5-chlorothiophene-2-carboxamide
CID 113274761
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-benzamido-3-phenylpropanoate
CID 18226931
[2-(dimethylamino)-2-oxoethyl] (3R)-3-benzamido-3-phenylpropanoate
CID 7214743
(4-chlorophenyl)methyl 3-benzamido-3-phenylpropanoate
CID 18277631
[2-(2-acetylhydrazinyl)-2-oxoethyl] (3S)-3-benzamido-3-phenylpropanoate
CID 7214693
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-benzamido-3-phenylpropanoate
CID 55307356
[2-(3-nitrophenyl)-2-oxoethyl] (3S)-3-benzamido-3-phenylpropanoate
CID 126009260
3-benzamido-3-phenylpropanoic acid
CID 2834576

Frequently Asked Questions

What is the IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-benzamido-3-phenylpropanoate?
The IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-benzamido-3-phenylpropanoate (CID 16503859) is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-benzamido-3-phenylpropanoate.
What is the SMILES notation for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-benzamido-3-phenylpropanoate?
The canonical SMILES for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-benzamido-3-phenylpropanoate is O=C(CC(NC(=O)c1ccccc1)c1ccccc1)OCC(=O)c1ccc(Cl)s1.
What is the InChIKey of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-benzamido-3-phenylpropanoate?
The InChIKey is LLUSQYJIVXHODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClNO4S/c23-20-12-11-19(29-20)18(25)14-28-21(26)13-17(15-7-3-1-4-8-15)24-22(27)16-9-5-2-6-10-16/h1-12,17H,13-14H2,(H,24,27).
What are the key properties of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-benzamido-3-phenylpropanoate?
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-benzamido-3-phenylpropanoate has a molecular weight of 427.91 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-benzamido-3-phenylpropanoate is sourced from PubChem (CID 16503859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).