2,4-diamino-8-methyl-5-(4-methylsulfanylphenyl)sulfanyl-5H-chromeno[2,3-b]pyridine-3-carbonitrile

C21H18N4OS2 — CID 155809178

IUPAC2,4-diamino-8-methyl-5-(4-methylsulfanylphenyl)sulfanyl-5H-chromeno[2,3-b]pyridine-3-carbonitrile
SMILESCSc1ccc(SC2c3ccc(C)cc3Oc3nc(N)c(C#N)c(N)c32)cc1
InChIInChI=1S/C21H18N4OS2/c1-11-3-8-14-16(9-11)26-21-17(18(23)15(10-22)20(24)25-21)19(14)28-13-6-4-12(27-2)5-7-13/h3-9,19H,1-2H3,(H4,23,24,25)
InChIKeyWWTXRYLUUJYXSH-UHFFFAOYSA-N
MW406.54 g/mol
LogP5.14
Rot. Bonds3

About 2,4-diamino-8-methyl-5-(4-methylsulfanylphenyl)sulfanyl-5H-chromeno[2,3-b]pyridine-3-carbonitrile

2,4-diamino-8-methyl-5-(4-methylsulfanylphenyl)sulfanyl-5H-chromeno[2,3-b]pyridine-3-carbonitrile (PubChem CID 155809178) has the molecular formula C21H18N4OS2 and a molecular weight of 406.54 g/mol. Its IUPAC name is 2,4-diamino-8-methyl-5-(4-methylsulfanylphenyl)sulfanyl-5H-chromeno[2,3-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-8-methyl-5-(4-methylsulfanylphenyl)sulfanyl-5H-chromeno[2,3-b]pyridine-3-carbonitrile
PubChem CID155809178
Molecular FormulaC21H18N4OS2
Molecular Weight406.54 g/mol
Exact Mass406.09
IUPAC Name2,4-diamino-8-methyl-5-(4-methylsulfanylphenyl)sulfanyl-5H-chromeno[2,3-b]pyridine-3-carbonitrile
SMILESCSc1ccc(SC2c3ccc(C)cc3Oc3nc(N)c(C#N)c(N)c32)cc1
InChIInChI=1S/C21H18N4OS2/c1-11-3-8-14-16(9-11)26-21-17(18(23)15(10-22)20(24)25-21)19(14)28-13-6-4-12(27-2)5-7-13/h3-9,19H,1-2H3,(H4,23,24,25)
InChIKeyWWTXRYLUUJYXSH-UHFFFAOYSA-N
XLogP5.14
TPSA97.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.54
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-8-methyl-5-(4-methylsulfanylphenyl)sulfanyl-5H-chromeno[2,3-b]pyridine-3-carbonitrile?
The IUPAC name of 2,4-diamino-8-methyl-5-(4-methylsulfanylphenyl)sulfanyl-5H-chromeno[2,3-b]pyridine-3-carbonitrile (CID 155809178) is 2,4-diamino-8-methyl-5-(4-methylsulfanylphenyl)sulfanyl-5H-chromeno[2,3-b]pyridine-3-carbonitrile.
What is the SMILES notation for 2,4-diamino-8-methyl-5-(4-methylsulfanylphenyl)sulfanyl-5H-chromeno[2,3-b]pyridine-3-carbonitrile?
The canonical SMILES for 2,4-diamino-8-methyl-5-(4-methylsulfanylphenyl)sulfanyl-5H-chromeno[2,3-b]pyridine-3-carbonitrile is CSc1ccc(SC2c3ccc(C)cc3Oc3nc(N)c(C#N)c(N)c32)cc1.
What is the InChIKey of 2,4-diamino-8-methyl-5-(4-methylsulfanylphenyl)sulfanyl-5H-chromeno[2,3-b]pyridine-3-carbonitrile?
The InChIKey is WWTXRYLUUJYXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4OS2/c1-11-3-8-14-16(9-11)26-21-17(18(23)15(10-22)20(24)25-21)19(14)28-13-6-4-12(27-2)5-7-13/h3-9,19H,1-2H3,(H4,23,24,25).
What are the key properties of 2,4-diamino-8-methyl-5-(4-methylsulfanylphenyl)sulfanyl-5H-chromeno[2,3-b]pyridine-3-carbonitrile?
2,4-diamino-8-methyl-5-(4-methylsulfanylphenyl)sulfanyl-5H-chromeno[2,3-b]pyridine-3-carbonitrile has a molecular weight of 406.54 g/mol, XLogP of 5.14, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-8-methyl-5-(4-methylsulfanylphenyl)sulfanyl-5H-chromeno[2,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 155809178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).