[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] 2-(2-cyanophenyl)sulfanylbenzoate

C22H18N2O3S2 — CID 16529552

IUPAC[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] 2-(2-cyanophenyl)sulfanylbenzoate
SMILESCC(NC(=O)COC(=O)c1ccccc1Sc1ccccc1C#N)c1cccs1
InChIInChI=1S/C22H18N2O3S2/c1-15(18-11-6-12-28-18)24-21(25)14-27-22(26)17-8-3-5-10-20(17)29-19-9-4-2-7-16(19)13-23/h2-12,15H,14H2,1H3,(H,24,25)
InChIKeyKMBUGPMKNDTAOB-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.81
Rot. Bonds7

About [2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] 2-(2-cyanophenyl)sulfanylbenzoate

[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] 2-(2-cyanophenyl)sulfanylbenzoate (PubChem CID 16529552) has the molecular formula C22H18N2O3S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is [2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] 2-(2-cyanophenyl)sulfanylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] 2-(2-cyanophenyl)sulfanylbenzoate
PubChem CID16529552
Molecular FormulaC22H18N2O3S2
Molecular Weight422.53 g/mol
Exact Mass422.08
IUPAC Name[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] 2-(2-cyanophenyl)sulfanylbenzoate
SMILESCC(NC(=O)COC(=O)c1ccccc1Sc1ccccc1C#N)c1cccs1
InChIInChI=1S/C22H18N2O3S2/c1-15(18-11-6-12-28-18)24-21(25)14-27-22(26)17-8-3-5-10-20(17)29-19-9-4-2-7-16(19)13-23/h2-12,15H,14H2,1H3,(H,24,25)
InChIKeyKMBUGPMKNDTAOB-UHFFFAOYSA-N
XLogP4.81
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-cyanophenoxy)-N-[(1S)-1-thiophen-2-ylethyl]acetamide
CID 7742348
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 2476891
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 2570918
[2-(2-methylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 4858745
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 2-methylsulfonylbenzoate
CID 7724634
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 2-benzamidobenzoate
CID 7835723
1-O-methyl 4-O-[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] benzene-1,4-dicarboxylate
CID 7296474
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 2-(methanesulfonamido)benzoate
CID 7247664
[2-(3-methylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 7832689
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 4-hydroxybenzoate
CID 7776980
[2-(diethylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 2570877
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 4856275

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] 2-(2-cyanophenyl)sulfanylbenzoate?
The IUPAC name of [2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] 2-(2-cyanophenyl)sulfanylbenzoate (CID 16529552) is [2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] 2-(2-cyanophenyl)sulfanylbenzoate.
What is the SMILES notation for [2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] 2-(2-cyanophenyl)sulfanylbenzoate?
The canonical SMILES for [2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] 2-(2-cyanophenyl)sulfanylbenzoate is CC(NC(=O)COC(=O)c1ccccc1Sc1ccccc1C#N)c1cccs1.
What is the InChIKey of [2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] 2-(2-cyanophenyl)sulfanylbenzoate?
The InChIKey is KMBUGPMKNDTAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O3S2/c1-15(18-11-6-12-28-18)24-21(25)14-27-22(26)17-8-3-5-10-20(17)29-19-9-4-2-7-16(19)13-23/h2-12,15H,14H2,1H3,(H,24,25).
What are the key properties of [2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] 2-(2-cyanophenyl)sulfanylbenzoate?
[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] 2-(2-cyanophenyl)sulfanylbenzoate has a molecular weight of 422.53 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] 2-(2-cyanophenyl)sulfanylbenzoate is sourced from PubChem (CID 16529552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).