[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate

C19H18N2O4S — CID 8870123

IUPAC[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
SMILESCOc1cc(SC)ccc1C(=O)OCC(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C19H18N2O4S/c1-24-17-11-15(26-2)7-8-16(17)19(23)25-12-18(22)21-14-5-3-13(4-6-14)9-10-20/h3-8,11H,9,12H2,1-2H3,(H,21,22)
InChIKeyZOWZRWZUWBRPPO-UHFFFAOYSA-N
MW370.43 g/mol
LogP3.28
Rot. Bonds7

About [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate

[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate (PubChem CID 8870123) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
PubChem CID8870123
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
SMILESCOc1cc(SC)ccc1C(=O)OCC(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C19H18N2O4S/c1-24-17-11-15(26-2)7-8-16(17)19(23)25-12-18(22)21-14-5-3-13(4-6-14)9-10-20/h3-8,11H,9,12H2,1-2H3,(H,21,22)
InChIKeyZOWZRWZUWBRPPO-UHFFFAOYSA-N
XLogP3.28
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-nitroanilino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 8014654
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 8014279
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 8014292
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 8014067
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 2673777
[2-(3,4-dichloroanilino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 7768942
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 8872111
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 8014061
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,4-difluorobenzoate
CID 7604295
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 8872463
[2-(tert-butylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 2693253
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7630502

Frequently Asked Questions

What is the IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
The IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate (CID 8870123) is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate.
What is the SMILES notation for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
The canonical SMILES for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate is COc1cc(SC)ccc1C(=O)OCC(=O)Nc1ccc(CC#N)cc1.
What is the InChIKey of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
The InChIKey is ZOWZRWZUWBRPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S/c1-24-17-11-15(26-2)7-8-16(17)19(23)25-12-18(22)21-14-5-3-13(4-6-14)9-10-20/h3-8,11H,9,12H2,1-2H3,(H,21,22).
What are the key properties of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate has a molecular weight of 370.43 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate is sourced from PubChem (CID 8870123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).