[2-(3-methylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate

C23H18N2O3S — CID 7832689

IUPAC[2-(3-methylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
SMILESCc1cccc(NC(=O)COC(=O)c2ccccc2Sc2ccccc2C#N)c1
InChIInChI=1S/C23H18N2O3S/c1-16-7-6-9-18(13-16)25-22(26)15-28-23(27)19-10-3-5-12-21(19)29-20-11-4-2-8-17(20)14-24/h2-13H,15H2,1H3,(H,25,26)
InChIKeyNCMHUWTWIHCMAF-UHFFFAOYSA-N
MW402.48 g/mol
LogP4.81
Rot. Bonds6

About [2-(3-methylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate

[2-(3-methylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate (PubChem CID 7832689) has the molecular formula C23H18N2O3S and a molecular weight of 402.48 g/mol. Its IUPAC name is [2-(3-methylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate.

Molecular Properties

Compound Name[2-(3-methylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
PubChem CID7832689
Molecular FormulaC23H18N2O3S
Molecular Weight402.48 g/mol
Exact Mass402.10
IUPAC Name[2-(3-methylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
SMILESCc1cccc(NC(=O)COC(=O)c2ccccc2Sc2ccccc2C#N)c1
InChIInChI=1S/C23H18N2O3S/c1-16-7-6-9-18(13-16)25-22(26)15-28-23(27)19-10-3-5-12-21(19)29-20-11-4-2-8-17(20)14-24/h2-13H,15H2,1H3,(H,25,26)
InChIKeyNCMHUWTWIHCMAF-UHFFFAOYSA-N
XLogP4.81
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 16529575
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 4856275
[2-(2-methylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 4858745
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 2570918
[2-(3-methylanilino)-2-oxoethyl] 2-chlorobenzoate
CID 2624326
[2-(3-methylanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 2621778
[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 16529552
[2-(3-methylanilino)-2-oxoethyl] 2-benzamidobenzoate
CID 3493766
[2-(3-methylanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7725213
[2-(diethylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 2570877
[2-(3-methylanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387784
[2-(2-cyanoanilino)-2-oxoethyl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate
CID 7684327

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate?
The IUPAC name of [2-(3-methylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate (CID 7832689) is [2-(3-methylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate.
What is the SMILES notation for [2-(3-methylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate?
The canonical SMILES for [2-(3-methylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate is Cc1cccc(NC(=O)COC(=O)c2ccccc2Sc2ccccc2C#N)c1.
What is the InChIKey of [2-(3-methylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate?
The InChIKey is NCMHUWTWIHCMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O3S/c1-16-7-6-9-18(13-16)25-22(26)15-28-23(27)19-10-3-5-12-21(19)29-20-11-4-2-8-17(20)14-24/h2-13H,15H2,1H3,(H,25,26).
What are the key properties of [2-(3-methylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate?
[2-(3-methylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate has a molecular weight of 402.48 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate is sourced from PubChem (CID 7832689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).