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

C22H20N4O4S — CID 155805750

IUPAC2,4-diamino-7,8-dimethoxy-5-(4-methoxyphenyl)sulfanyl-5H-chromeno[2,3-b]pyridine-3-carbonitrile
SMILESCOc1ccc(SC2c3cc(OC)c(OC)cc3Oc3nc(N)c(C#N)c(N)c32)cc1
InChIInChI=1S/C22H20N4O4S/c1-27-11-4-6-12(7-5-11)31-20-13-8-16(28-2)17(29-3)9-15(13)30-22-18(20)19(24)14(10-23)21(25)26-22/h4-9,20H,1-3H3,(H4,24,25,26)
InChIKeyRTQJTIWTZGISCW-UHFFFAOYSA-N
MW436.49 g/mol
LogP4.13
Rot. Bonds5

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

2,4-diamino-7,8-dimethoxy-5-(4-methoxyphenyl)sulfanyl-5H-chromeno[2,3-b]pyridine-3-carbonitrile (PubChem CID 155805750) has the molecular formula C22H20N4O4S and a molecular weight of 436.49 g/mol. Its IUPAC name is 2,4-diamino-7,8-dimethoxy-5-(4-methoxyphenyl)sulfanyl-5H-chromeno[2,3-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-7,8-dimethoxy-5-(4-methoxyphenyl)sulfanyl-5H-chromeno[2,3-b]pyridine-3-carbonitrile
PubChem CID155805750
Molecular FormulaC22H20N4O4S
Molecular Weight436.49 g/mol
Exact Mass436.12
IUPAC Name2,4-diamino-7,8-dimethoxy-5-(4-methoxyphenyl)sulfanyl-5H-chromeno[2,3-b]pyridine-3-carbonitrile
SMILESCOc1ccc(SC2c3cc(OC)c(OC)cc3Oc3nc(N)c(C#N)c(N)c32)cc1
InChIInChI=1S/C22H20N4O4S/c1-27-11-4-6-12(7-5-11)31-20-13-8-16(28-2)17(29-3)9-15(13)30-22-18(20)19(24)14(10-23)21(25)26-22/h4-9,20H,1-3H3,(H4,24,25,26)
InChIKeyRTQJTIWTZGISCW-UHFFFAOYSA-N
XLogP4.13
TPSA125.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2,4-diamino-8-(diethylamino)-5-(4-methoxyphenyl)sulfanyl-5H-chromeno[2,3-b]pyridine-3-carbonitrile
CID 137633517
2,4-diamino-8-hydroxy-5-phenylsulfanyl-5H-chromeno[2,3-b]pyridine-3-carbonitrile
CID 15953608
2,4-diamino-5-(4-hydroxyphenyl)sulfanyl-8-methoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile
CID 155807902
2,4-diamino-8-methyl-5-(4-methylsulfanylphenyl)sulfanyl-5H-chromeno[2,3-b]pyridine-3-carbonitrile
CID 155809178
2,4-diamino-7,8-dimethoxy-5-(4-methylsulfanylphenyl)sulfanyl-5H-chromeno[2,3-b]pyridine-3-carbonitrile
CID 155810793
(5R)-2,4-diamino-5-(4-fluorophenyl)sulfanyl-8-methoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile
CID 139178222
(5S)-2,4-diamino-5-(2,5-dimethoxyphenyl)-8-hydroxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile
CID 97037175
2,4-diamino-5-(4-fluorophenyl)sulfanyl-8-hydroxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile
CID 155807119
2,4-diamino-5-(4-fluorophenyl)sulfanyl-7,8-dimethoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile
CID 171341545
2,4-diamino-5-(4-fluorophenyl)sulfanyl-8-methyl-5H-chromeno[2,3-b]pyridine-3-carbonitrile
CID 171341553
2,4-diamino-5-(4-fluorophenyl)sulfanyl-7-methoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile
CID 172640033
2,4-diamino-5-(4-fluorophenyl)sulfanyl-7-methyl-5H-chromeno[2,3-b]pyridine-3-carbonitrile
CID 178248480

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-7,8-dimethoxy-5-(4-methoxyphenyl)sulfanyl-5H-chromeno[2,3-b]pyridine-3-carbonitrile?
The IUPAC name of 2,4-diamino-7,8-dimethoxy-5-(4-methoxyphenyl)sulfanyl-5H-chromeno[2,3-b]pyridine-3-carbonitrile (CID 155805750) is 2,4-diamino-7,8-dimethoxy-5-(4-methoxyphenyl)sulfanyl-5H-chromeno[2,3-b]pyridine-3-carbonitrile.
What is the SMILES notation for 2,4-diamino-7,8-dimethoxy-5-(4-methoxyphenyl)sulfanyl-5H-chromeno[2,3-b]pyridine-3-carbonitrile?
The canonical SMILES for 2,4-diamino-7,8-dimethoxy-5-(4-methoxyphenyl)sulfanyl-5H-chromeno[2,3-b]pyridine-3-carbonitrile is COc1ccc(SC2c3cc(OC)c(OC)cc3Oc3nc(N)c(C#N)c(N)c32)cc1.
What is the InChIKey of 2,4-diamino-7,8-dimethoxy-5-(4-methoxyphenyl)sulfanyl-5H-chromeno[2,3-b]pyridine-3-carbonitrile?
The InChIKey is RTQJTIWTZGISCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4S/c1-27-11-4-6-12(7-5-11)31-20-13-8-16(28-2)17(29-3)9-15(13)30-22-18(20)19(24)14(10-23)21(25)26-22/h4-9,20H,1-3H3,(H4,24,25,26).
What are the key properties of 2,4-diamino-7,8-dimethoxy-5-(4-methoxyphenyl)sulfanyl-5H-chromeno[2,3-b]pyridine-3-carbonitrile?
2,4-diamino-7,8-dimethoxy-5-(4-methoxyphenyl)sulfanyl-5H-chromeno[2,3-b]pyridine-3-carbonitrile has a molecular weight of 436.49 g/mol, XLogP of 4.13, 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-methoxyphenyl)sulfanyl-5H-chromeno[2,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 155805750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).