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

C21H17ClN4O3S — CID 155810710

IUPAC2,4-diamino-5-(4-chlorophenyl)sulfanyl-7,8-dimethoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile
SMILESCOc1cc2c(cc1OC)C(Sc1ccc(Cl)cc1)c1c(nc(N)c(C#N)c1N)O2
InChIInChI=1S/C21H17ClN4O3S/c1-27-15-7-12-14(8-16(15)28-2)29-21-17(18(24)13(9-23)20(25)26-21)19(12)30-11-5-3-10(22)4-6-11/h3-8,19H,1-2H3,(H4,24,25,26)
InChIKeyHGOUODMSJJWSLQ-UHFFFAOYSA-N
MW440.91 g/mol
LogP4.78
Rot. Bonds4

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

2,4-diamino-5-(4-chlorophenyl)sulfanyl-7,8-dimethoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile (PubChem CID 155810710) has the molecular formula C21H17ClN4O3S and a molecular weight of 440.91 g/mol. Its IUPAC name is 2,4-diamino-5-(4-chlorophenyl)sulfanyl-7,8-dimethoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-5-(4-chlorophenyl)sulfanyl-7,8-dimethoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile
PubChem CID155810710
Molecular FormulaC21H17ClN4O3S
Molecular Weight440.91 g/mol
Exact Mass440.07
IUPAC Name2,4-diamino-5-(4-chlorophenyl)sulfanyl-7,8-dimethoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile
SMILESCOc1cc2c(cc1OC)C(Sc1ccc(Cl)cc1)c1c(nc(N)c(C#N)c1N)O2
InChIInChI=1S/C21H17ClN4O3S/c1-27-15-7-12-14(8-16(15)28-2)29-21-17(18(24)13(9-23)20(25)26-21)19(12)30-11-5-3-10(22)4-6-11/h3-8,19H,1-2H3,(H4,24,25,26)
InChIKeyHGOUODMSJJWSLQ-UHFFFAOYSA-N
XLogP4.78
TPSA116.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.91
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-5-(4-chlorophenyl)sulfanyl-7,8-dimethoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile?
The IUPAC name of 2,4-diamino-5-(4-chlorophenyl)sulfanyl-7,8-dimethoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile (CID 155810710) is 2,4-diamino-5-(4-chlorophenyl)sulfanyl-7,8-dimethoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile.
What is the SMILES notation for 2,4-diamino-5-(4-chlorophenyl)sulfanyl-7,8-dimethoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile?
The canonical SMILES for 2,4-diamino-5-(4-chlorophenyl)sulfanyl-7,8-dimethoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile is COc1cc2c(cc1OC)C(Sc1ccc(Cl)cc1)c1c(nc(N)c(C#N)c1N)O2.
What is the InChIKey of 2,4-diamino-5-(4-chlorophenyl)sulfanyl-7,8-dimethoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile?
The InChIKey is HGOUODMSJJWSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O3S/c1-27-15-7-12-14(8-16(15)28-2)29-21-17(18(24)13(9-23)20(25)26-21)19(12)30-11-5-3-10(22)4-6-11/h3-8,19H,1-2H3,(H4,24,25,26).
What are the key properties of 2,4-diamino-5-(4-chlorophenyl)sulfanyl-7,8-dimethoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile?
2,4-diamino-5-(4-chlorophenyl)sulfanyl-7,8-dimethoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile has a molecular weight of 440.91 g/mol, XLogP of 4.78, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-5-(4-chlorophenyl)sulfanyl-7,8-dimethoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 155810710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).