4-O-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate

C19H16N2O5S — CID 7239639

IUPAC4-O-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OCC(=O)Nc2ccccc2SCC#N)cc1
InChIInChI=1S/C19H16N2O5S/c1-25-18(23)13-6-8-14(9-7-13)19(24)26-12-17(22)21-15-4-2-3-5-16(15)27-11-10-20/h2-9H,11-12H2,1H3,(H,21,22)
InChIKeyKVMAWQFFAVKAPY-UHFFFAOYSA-N
MW384.41 g/mol
LogP2.88
Rot. Bonds7

About 4-O-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate

4-O-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate (PubChem CID 7239639) has the molecular formula C19H16N2O5S and a molecular weight of 384.41 g/mol. Its IUPAC name is 4-O-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
PubChem CID7239639
Molecular FormulaC19H16N2O5S
Molecular Weight384.41 g/mol
Exact Mass384.08
IUPAC Name4-O-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OCC(=O)Nc2ccccc2SCC#N)cc1
InChIInChI=1S/C19H16N2O5S/c1-25-18(23)13-6-8-14(9-7-13)19(24)26-12-17(22)21-15-4-2-3-5-16(15)27-11-10-20/h2-9H,11-12H2,1H3,(H,21,22)
InChIKeyKVMAWQFFAVKAPY-UHFFFAOYSA-N
XLogP2.88
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethoxy]benzoate
CID 7965502
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536179
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-methoxybenzoate
CID 7485676
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 7764949
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-(carbamoylamino)benzoate
CID 22829667
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2,6-difluorobenzoate
CID 7725739
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-methyl-2-phenylpropanoate
CID 7984732
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate
CID 55306369
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] cyclobutanecarboxylate
CID 7717374
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 7463249
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 7352362
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 7704149

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate (CID 7239639) is 4-O-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OCC(=O)Nc2ccccc2SCC#N)cc1.
What is the InChIKey of 4-O-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate?
The InChIKey is KVMAWQFFAVKAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O5S/c1-25-18(23)13-6-8-14(9-7-13)19(24)26-12-17(22)21-15-4-2-3-5-16(15)27-11-10-20/h2-9H,11-12H2,1H3,(H,21,22).
What are the key properties of 4-O-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate?
4-O-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate has a molecular weight of 384.41 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate is sourced from PubChem (CID 7239639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).