[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate

C22H18N2O3S2 — CID 2476891

IUPAC[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
SMILESCN(Cc1cccs1)C(=O)COC(=O)c1ccccc1Sc1ccccc1C#N
InChIInChI=1S/C22H18N2O3S2/c1-24(14-17-8-6-12-28-17)21(25)15-27-22(26)18-9-3-5-11-20(18)29-19-10-4-2-7-16(19)13-23/h2-12H,14-15H2,1H3
InChIKeyWIEUSMWEFLQQMB-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.59
Rot. Bonds7

About [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate

[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate (PubChem CID 2476891) has the molecular formula C22H18N2O3S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate.

Molecular Properties

Compound Name[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
PubChem CID2476891
Molecular FormulaC22H18N2O3S2
Molecular Weight422.53 g/mol
Exact Mass422.08
IUPAC Name[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
SMILESCN(Cc1cccs1)C(=O)COC(=O)c1ccccc1Sc1ccccc1C#N
InChIInChI=1S/C22H18N2O3S2/c1-24(14-17-8-6-12-28-17)21(25)15-27-22(26)18-9-3-5-11-20(18)29-19-10-4-2-7-16(19)13-23/h2-12H,14-15H2,1H3
InChIKeyWIEUSMWEFLQQMB-UHFFFAOYSA-N
XLogP4.59
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(diethylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 2570877
[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 16529552
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-cyanobenzoate
CID 18080870
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 2570918
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 4-(trifluoromethylsulfanyl)benzoate
CID 55424840
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(3,4-diethoxybenzoyl)benzoate
CID 30656026
benzyl 2-(2-cyanophenyl)sulfanylbenzoate
CID 2377363
[2-(dimethylamino)-2-oxoethyl] 2-cyanobenzoate
CID 177386647
[2-(2-methylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 4858745
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate
CID 7522796
2-(2-cyanophenyl)sulfanyl-N-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]benzamide
CID 9118288
[2-(azepan-1-yl)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 2371877

Frequently Asked Questions

What is the IUPAC name of [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate?
The IUPAC name of [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate (CID 2476891) is [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate.
What is the SMILES notation for [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate?
The canonical SMILES for [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate is CN(Cc1cccs1)C(=O)COC(=O)c1ccccc1Sc1ccccc1C#N.
What is the InChIKey of [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate?
The InChIKey is WIEUSMWEFLQQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O3S2/c1-24(14-17-8-6-12-28-17)21(25)15-27-22(26)18-9-3-5-11-20(18)29-19-10-4-2-7-16(19)13-23/h2-12H,14-15H2,1H3.
What are the key properties of [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate?
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate has a molecular weight of 422.53 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate is sourced from PubChem (CID 2476891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).