[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate

C22H24N2O5S — CID 16525071

IUPAC[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
SMILESCCOc1ccc(N(CCC#N)C(=O)COC(=O)c2ccc(SC)cc2OC)cc1
InChIInChI=1S/C22H24N2O5S/c1-4-28-17-8-6-16(7-9-17)24(13-5-12-23)21(25)15-29-22(26)19-11-10-18(30-3)14-20(19)27-2/h6-11,14H,4-5,13,15H2,1-3H3
InChIKeyDRJQYZRWNUWNJD-UHFFFAOYSA-N
MW428.51 g/mol
LogP3.92
Rot. Bonds10

About [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate

[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate (PubChem CID 16525071) has the molecular formula C22H24N2O5S and a molecular weight of 428.51 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
PubChem CID16525071
Molecular FormulaC22H24N2O5S
Molecular Weight428.51 g/mol
Exact Mass428.14
IUPAC Name[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
SMILESCCOc1ccc(N(CCC#N)C(=O)COC(=O)c2ccc(SC)cc2OC)cc1
InChIInChI=1S/C22H24N2O5S/c1-4-28-17-8-6-16(7-9-17)24(13-5-12-23)21(25)15-29-22(26)19-11-10-18(30-3)14-20(19)27-2/h6-11,14H,4-5,13,15H2,1-3H3
InChIKeyDRJQYZRWNUWNJD-UHFFFAOYSA-N
XLogP3.92
TPSA88.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 30801137
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 3-iodobenzoate
CID 16522262
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 16509003
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 16524916
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 2571995
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2501289
N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetamide
CID 55355312
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-propan-2-ylquinoline-4-carboxylate
CID 27803008
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate
CID 16535913
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 55313369
[2-(4-methoxyphenyl)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 8014248
[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 9200721

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
The IUPAC name of [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate (CID 16525071) is [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
The canonical SMILES for [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate is CCOc1ccc(N(CCC#N)C(=O)COC(=O)c2ccc(SC)cc2OC)cc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
The InChIKey is DRJQYZRWNUWNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5S/c1-4-28-17-8-6-16(7-9-17)24(13-5-12-23)21(25)15-29-22(26)19-11-10-18(30-3)14-20(19)27-2/h6-11,14H,4-5,13,15H2,1-3H3.
What are the key properties of [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate has a molecular weight of 428.51 g/mol, XLogP of 3.92, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate is sourced from PubChem (CID 16525071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).