methyl 4-[2-amino-6-(3-chlorophenyl)sulfanyl-3,5-dicyano-4-pyridinyl]benzoate

C21H13ClN4O2S — CID 11611503

IUPACmethyl 4-[2-amino-6-(3-chlorophenyl)sulfanyl-3,5-dicyano-4-pyridinyl]benzoate
SMILESCOC(=O)c1ccc(-c2c(C#N)c(N)nc(Sc3cccc(Cl)c3)c2C#N)cc1
InChIInChI=1S/C21H13ClN4O2S/c1-28-21(27)13-7-5-12(6-8-13)18-16(10-23)19(25)26-20(17(18)11-24)29-15-4-2-3-14(22)9-15/h2-9H,1H3,(H2,25,26)
InChIKeyMXMCEIHHXUMGQL-UHFFFAOYSA-N
MW420.88 g/mol
LogP4.67
Rot. Bonds4

About methyl 4-[2-amino-6-(3-chlorophenyl)sulfanyl-3,5-dicyano-4-pyridinyl]benzoate

methyl 4-[2-amino-6-(3-chlorophenyl)sulfanyl-3,5-dicyano-4-pyridinyl]benzoate (PubChem CID 11611503) has the molecular formula C21H13ClN4O2S and a molecular weight of 420.88 g/mol. Its IUPAC name is methyl 4-[2-amino-6-(3-chlorophenyl)sulfanyl-3,5-dicyano-4-pyridinyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-amino-6-(3-chlorophenyl)sulfanyl-3,5-dicyano-4-pyridinyl]benzoate
PubChem CID11611503
Molecular FormulaC21H13ClN4O2S
Molecular Weight420.88 g/mol
Exact Mass420.04
IUPAC Namemethyl 4-[2-amino-6-(3-chlorophenyl)sulfanyl-3,5-dicyano-4-pyridinyl]benzoate
SMILESCOC(=O)c1ccc(-c2c(C#N)c(N)nc(Sc3cccc(Cl)c3)c2C#N)cc1
InChIInChI=1S/C21H13ClN4O2S/c1-28-21(27)13-7-5-12(6-8-13)18-16(10-23)19(25)26-20(17(18)11-24)29-15-4-2-3-14(22)9-15/h2-9H,1H3,(H2,25,26)
InChIKeyMXMCEIHHXUMGQL-UHFFFAOYSA-N
XLogP4.67
TPSA112.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.88
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[2-amino-6-(3-chlorophenyl)sulfanyl-3,5-dicyano-4-pyridinyl]benzoate with MolForge

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Related Compounds

methyl 3-[[6-amino-3,5-dicyano-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]sulfanyl]benzoate
CID 24796796
methyl 4-[2-amino-6-(4-chlorophenyl)-3-cyano-5-methyl-4-pyridinyl]benzoate
CID 3315540
2-amino-4-(4-methylphenyl)-6-(4-methylphenyl)sulfanylpyridine-3,5-dicarbonitrile
CID 102234389
methyl 4-[2-amino-6-(4-bromophenyl)-3-cyano-5-methyl-4-pyridinyl]benzoate
CID 3345016
2-amino-4-(4-chlorophenyl)-6-(2-hydroxyphenyl)sulfanylpyridine-3,5-dicarbonitrile
CID 24796393
methyl 4-[2-amino-6-benzylsulfanyl-3-cyano-5-(methyliminomethyl)-4-pyridinyl]benzoate
CID 163542495
ethyl 4-[[6-amino-4-(3-chlorophenyl)-3,5-dicyano-2-pyridinyl]sulfanyl]-3-oxobutanoate
CID 58739543
methyl 3-[3-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl]benzoate
CID 169398246
2-amino-4-[4-(difluoromethoxy)phenyl]-6-phenylsulfanylpyridine-3,5-dicarbonitrile
CID 11349923
2-amino-4-[3-(difluoromethoxy)phenyl]-6-phenylsulfanylpyridine-3,5-dicarbonitrile
CID 11361402
2-amino-4-(3-chlorophenyl)-6-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylpyridine-3,5-dicarbonitrile
CID 4261834
2-amino-4-(3-chlorophenyl)-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile
CID 58739527

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-amino-6-(3-chlorophenyl)sulfanyl-3,5-dicyano-4-pyridinyl]benzoate?
The IUPAC name of methyl 4-[2-amino-6-(3-chlorophenyl)sulfanyl-3,5-dicyano-4-pyridinyl]benzoate (CID 11611503) is methyl 4-[2-amino-6-(3-chlorophenyl)sulfanyl-3,5-dicyano-4-pyridinyl]benzoate.
What is the SMILES notation for methyl 4-[2-amino-6-(3-chlorophenyl)sulfanyl-3,5-dicyano-4-pyridinyl]benzoate?
The canonical SMILES for methyl 4-[2-amino-6-(3-chlorophenyl)sulfanyl-3,5-dicyano-4-pyridinyl]benzoate is COC(=O)c1ccc(-c2c(C#N)c(N)nc(Sc3cccc(Cl)c3)c2C#N)cc1.
What is the InChIKey of methyl 4-[2-amino-6-(3-chlorophenyl)sulfanyl-3,5-dicyano-4-pyridinyl]benzoate?
The InChIKey is MXMCEIHHXUMGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClN4O2S/c1-28-21(27)13-7-5-12(6-8-13)18-16(10-23)19(25)26-20(17(18)11-24)29-15-4-2-3-14(22)9-15/h2-9H,1H3,(H2,25,26).
What are the key properties of methyl 4-[2-amino-6-(3-chlorophenyl)sulfanyl-3,5-dicyano-4-pyridinyl]benzoate?
methyl 4-[2-amino-6-(3-chlorophenyl)sulfanyl-3,5-dicyano-4-pyridinyl]benzoate has a molecular weight of 420.88 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-amino-6-(3-chlorophenyl)sulfanyl-3,5-dicyano-4-pyridinyl]benzoate is sourced from PubChem (CID 11611503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).