1-cyanoethyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate

C19H18N2O3S — CID 18276517

IUPAC1-cyanoethyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
SMILESCc1ccc(NC(=O)CSc2ccccc2C(=O)OC(C)C#N)cc1
InChIInChI=1S/C19H18N2O3S/c1-13-7-9-15(10-8-13)21-18(22)12-25-17-6-4-3-5-16(17)19(23)24-14(2)11-20/h3-10,14H,12H2,1-2H3,(H,21,22)
InChIKeyZUDPHJATPFVNRE-UHFFFAOYSA-N
MW354.43 g/mol
LogP3.79
Rot. Bonds6

About 1-cyanoethyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate

1-cyanoethyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 18276517) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is 1-cyanoethyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name1-cyanoethyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
PubChem CID18276517
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC Name1-cyanoethyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
SMILESCc1ccc(NC(=O)CSc2ccccc2C(=O)OC(C)C#N)cc1
InChIInChI=1S/C19H18N2O3S/c1-13-7-9-15(10-8-13)21-18(22)12-25-17-6-4-3-5-16(17)19(23)24-14(2)11-20/h3-10,14H,12H2,1-2H3,(H,21,22)
InChIKeyZUDPHJATPFVNRE-UHFFFAOYSA-N
XLogP3.79
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 42973205
[(2R)-1-oxo-1-(propylamino)propan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 8555374
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 55420905
(2-anilino-2-oxoethyl) 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 42106297
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 27968156
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 24530255
[(2S)-1-amino-1-oxopropan-2-yl] 2-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanylbenzoate
CID 8001329
N-(3-ethylphenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide
CID 112790919
ethyl 4-[2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoyl]oxyacetyl]piperazine-1-carboxylate
CID 42984173
[(1R)-2-oxocyclohexyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 7638507
N-(2-fluorophenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide
CID 78777754
2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-(3-methylsulfanylphenyl)benzamide
CID 112762736

Frequently Asked Questions

What is the IUPAC name of 1-cyanoethyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of 1-cyanoethyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate (CID 18276517) is 1-cyanoethyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for 1-cyanoethyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for 1-cyanoethyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate is Cc1ccc(NC(=O)CSc2ccccc2C(=O)OC(C)C#N)cc1.
What is the InChIKey of 1-cyanoethyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate?
The InChIKey is ZUDPHJATPFVNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3S/c1-13-7-9-15(10-8-13)21-18(22)12-25-17-6-4-3-5-16(17)19(23)24-14(2)11-20/h3-10,14H,12H2,1-2H3,(H,21,22).
What are the key properties of 1-cyanoethyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate?
1-cyanoethyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 354.43 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyanoethyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 18276517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).