2,4-diamino-7,8-dimethoxy-5-(4-methylsulfanylphenyl)sulfanyl-5H-chromeno[2,3-b]pyridine-3-carbonitrile

C22H20N4O3S2 — CID 155810793

IUPAC2,4-diamino-7,8-dimethoxy-5-(4-methylsulfanylphenyl)sulfanyl-5H-chromeno[2,3-b]pyridine-3-carbonitrile
SMILESCOc1cc2c(cc1OC)C(Sc1ccc(SC)cc1)c1c(nc(N)c(C#N)c1N)O2
InChIInChI=1S/C22H20N4O3S2/c1-27-16-8-13-15(9-17(16)28-2)29-22-18(19(24)14(10-23)21(25)26-22)20(13)31-12-6-4-11(30-3)5-7-12/h4-9,20H,1-3H3,(H4,24,25,26)
InChIKeyXBGZWXSBPKZYMO-UHFFFAOYSA-N
MW452.56 g/mol
LogP4.84
Rot. Bonds5

About 2,4-diamino-7,8-dimethoxy-5-(4-methylsulfanylphenyl)sulfanyl-5H-chromeno[2,3-b]pyridine-3-carbonitrile

2,4-diamino-7,8-dimethoxy-5-(4-methylsulfanylphenyl)sulfanyl-5H-chromeno[2,3-b]pyridine-3-carbonitrile (PubChem CID 155810793) has the molecular formula C22H20N4O3S2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 2,4-diamino-7,8-dimethoxy-5-(4-methylsulfanylphenyl)sulfanyl-5H-chromeno[2,3-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-7,8-dimethoxy-5-(4-methylsulfanylphenyl)sulfanyl-5H-chromeno[2,3-b]pyridine-3-carbonitrile
PubChem CID155810793
Molecular FormulaC22H20N4O3S2
Molecular Weight452.56 g/mol
Exact Mass452.10
IUPAC Name2,4-diamino-7,8-dimethoxy-5-(4-methylsulfanylphenyl)sulfanyl-5H-chromeno[2,3-b]pyridine-3-carbonitrile
SMILESCOc1cc2c(cc1OC)C(Sc1ccc(SC)cc1)c1c(nc(N)c(C#N)c1N)O2
InChIInChI=1S/C22H20N4O3S2/c1-27-16-8-13-15(9-17(16)28-2)29-22-18(19(24)14(10-23)21(25)26-22)20(13)31-12-6-4-11(30-3)5-7-12/h4-9,20H,1-3H3,(H4,24,25,26)
InChIKeyXBGZWXSBPKZYMO-UHFFFAOYSA-N
XLogP4.84
TPSA116.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2,4-diamino-7,8-dimethoxy-5-(4-methylsulfanylphenyl)sulfanyl-5H-chromeno[2,3-b]pyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-7,8-dimethoxy-5-(4-methylsulfanylphenyl)sulfanyl-5H-chromeno[2,3-b]pyridine-3-carbonitrile?
The IUPAC name of 2,4-diamino-7,8-dimethoxy-5-(4-methylsulfanylphenyl)sulfanyl-5H-chromeno[2,3-b]pyridine-3-carbonitrile (CID 155810793) is 2,4-diamino-7,8-dimethoxy-5-(4-methylsulfanylphenyl)sulfanyl-5H-chromeno[2,3-b]pyridine-3-carbonitrile.
What is the SMILES notation for 2,4-diamino-7,8-dimethoxy-5-(4-methylsulfanylphenyl)sulfanyl-5H-chromeno[2,3-b]pyridine-3-carbonitrile?
The canonical SMILES for 2,4-diamino-7,8-dimethoxy-5-(4-methylsulfanylphenyl)sulfanyl-5H-chromeno[2,3-b]pyridine-3-carbonitrile is COc1cc2c(cc1OC)C(Sc1ccc(SC)cc1)c1c(nc(N)c(C#N)c1N)O2.
What is the InChIKey of 2,4-diamino-7,8-dimethoxy-5-(4-methylsulfanylphenyl)sulfanyl-5H-chromeno[2,3-b]pyridine-3-carbonitrile?
The InChIKey is XBGZWXSBPKZYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S2/c1-27-16-8-13-15(9-17(16)28-2)29-22-18(19(24)14(10-23)21(25)26-22)20(13)31-12-6-4-11(30-3)5-7-12/h4-9,20H,1-3H3,(H4,24,25,26).
What are the key properties of 2,4-diamino-7,8-dimethoxy-5-(4-methylsulfanylphenyl)sulfanyl-5H-chromeno[2,3-b]pyridine-3-carbonitrile?
2,4-diamino-7,8-dimethoxy-5-(4-methylsulfanylphenyl)sulfanyl-5H-chromeno[2,3-b]pyridine-3-carbonitrile has a molecular weight of 452.56 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-7,8-dimethoxy-5-(4-methylsulfanylphenyl)sulfanyl-5H-chromeno[2,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 155810793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).