2-amino-3-N-(2-methylphenyl)-6-prop-2-enylsulfanylpyridine-3,5-dicarboxamide

C17H18N4O2S — CID 2197462

IUPAC2-amino-3-N-(2-methylphenyl)-6-prop-2-enylsulfanylpyridine-3,5-dicarboxamide
SMILESC=CCSc1nc(N)c(C(=O)Nc2ccccc2C)cc1C(N)=O
InChIInChI=1S/C17H18N4O2S/c1-3-8-24-17-12(15(19)22)9-11(14(18)21-17)16(23)20-13-7-5-4-6-10(13)2/h3-7,9H,1,8H2,2H3,(H2,18,21)(H2,19,22)(H,20,23)
InChIKeyVPACTVKVUQEWEL-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.60
Rot. Bonds6

About 2-amino-3-N-(2-methylphenyl)-6-prop-2-enylsulfanylpyridine-3,5-dicarboxamide

2-amino-3-N-(2-methylphenyl)-6-prop-2-enylsulfanylpyridine-3,5-dicarboxamide (PubChem CID 2197462) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is 2-amino-3-N-(2-methylphenyl)-6-prop-2-enylsulfanylpyridine-3,5-dicarboxamide.

Molecular Properties

Compound Name2-amino-3-N-(2-methylphenyl)-6-prop-2-enylsulfanylpyridine-3,5-dicarboxamide
PubChem CID2197462
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name2-amino-3-N-(2-methylphenyl)-6-prop-2-enylsulfanylpyridine-3,5-dicarboxamide
SMILESC=CCSc1nc(N)c(C(=O)Nc2ccccc2C)cc1C(N)=O
InChIInChI=1S/C17H18N4O2S/c1-3-8-24-17-12(15(19)22)9-11(14(18)21-17)16(23)20-13-7-5-4-6-10(13)2/h3-7,9H,1,8H2,2H3,(H2,18,21)(H2,19,22)(H,20,23)
InChIKeyVPACTVKVUQEWEL-UHFFFAOYSA-N
XLogP2.60
TPSA111.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 135472805
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CID 11164406
2-[2-(3-Cyano-4,6-dimethyl-pyridin-2-ylsulfanyl)-acetylamino]-benzamide
CID 655086
2-[(6-amino-3,5-dicyano-2-pyridinyl)thio]-N-(2-methylphenyl)acetamide
CID 678367
6-(allylthio)-2-amino-5-cyano-N-phenylnicotinamide
CID 2197499
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(6-methyl-2-pyridinyl)propanamide
CID 17425275
2-((4-hydroxy-5,7-dimethylpyrido[2,3-d]pyrimidin-2-yl)thio)-N-phenylacetamide
CID 135450655
2-amino-6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-5-cyano-N-phenylpyridine-3-carboxamide
CID 17560138
2-({4-Hydroxy-5,7-dimethylpyrido[2,3-D]pyrimidin-2-YL}sulfanyl)-N-(3-methylphenyl)acetamide
CID 135422791
2-(4-Hydroxy-5,7-dimethyl-pyrido[2,3-d]pyrimidin-2-ylsulfanyl)-N-p-tolyl-acetamide
CID 135422792
2-[3-(6-Methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 17404029
2-amino-6-(1-(2-chlorobenzylamino)-1-oxopropan-2-ylthio)-5-cyano-N-phenylnicotinamide
CID 45353990

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-N-(2-methylphenyl)-6-prop-2-enylsulfanylpyridine-3,5-dicarboxamide?
The IUPAC name of 2-amino-3-N-(2-methylphenyl)-6-prop-2-enylsulfanylpyridine-3,5-dicarboxamide (CID 2197462) is 2-amino-3-N-(2-methylphenyl)-6-prop-2-enylsulfanylpyridine-3,5-dicarboxamide.
What is the SMILES notation for 2-amino-3-N-(2-methylphenyl)-6-prop-2-enylsulfanylpyridine-3,5-dicarboxamide?
The canonical SMILES for 2-amino-3-N-(2-methylphenyl)-6-prop-2-enylsulfanylpyridine-3,5-dicarboxamide is C=CCSc1nc(N)c(C(=O)Nc2ccccc2C)cc1C(N)=O.
What is the InChIKey of 2-amino-3-N-(2-methylphenyl)-6-prop-2-enylsulfanylpyridine-3,5-dicarboxamide?
The InChIKey is VPACTVKVUQEWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-3-8-24-17-12(15(19)22)9-11(14(18)21-17)16(23)20-13-7-5-4-6-10(13)2/h3-7,9H,1,8H2,2H3,(H2,18,21)(H2,19,22)(H,20,23).
What are the key properties of 2-amino-3-N-(2-methylphenyl)-6-prop-2-enylsulfanylpyridine-3,5-dicarboxamide?
2-amino-3-N-(2-methylphenyl)-6-prop-2-enylsulfanylpyridine-3,5-dicarboxamide has a molecular weight of 342.42 g/mol, XLogP of 2.60, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-N-(2-methylphenyl)-6-prop-2-enylsulfanylpyridine-3,5-dicarboxamide is sourced from PubChem (CID 2197462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).