3,6-diamino-4-(4-methylphenyl)-2-(pyridine-2-carbonyl)thieno[2,3-b]pyridine-5-carbonitrile

C21H15N5OS — CID 23887459

IUPAC3,6-diamino-4-(4-methylphenyl)-2-(pyridine-2-carbonyl)thieno[2,3-b]pyridine-5-carbonitrile
SMILESCc1ccc(-c2c(C#N)c(N)nc3sc(C(=O)c4ccccn4)c(N)c23)cc1
InChIInChI=1S/C21H15N5OS/c1-11-5-7-12(8-6-11)15-13(10-22)20(24)26-21-16(15)17(23)19(28-21)18(27)14-4-2-3-9-25-14/h2-9H,23H2,1H3,(H2,24,26)
InChIKeyKLZSNLXABNDVLX-UHFFFAOYSA-N
MW385.45 g/mol
LogP3.93
Rot. Bonds3

About 3,6-diamino-4-(4-methylphenyl)-2-(pyridine-2-carbonyl)thieno[2,3-b]pyridine-5-carbonitrile

3,6-diamino-4-(4-methylphenyl)-2-(pyridine-2-carbonyl)thieno[2,3-b]pyridine-5-carbonitrile (PubChem CID 23887459) has the molecular formula C21H15N5OS and a molecular weight of 385.45 g/mol. Its IUPAC name is 3,6-diamino-4-(4-methylphenyl)-2-(pyridine-2-carbonyl)thieno[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name3,6-diamino-4-(4-methylphenyl)-2-(pyridine-2-carbonyl)thieno[2,3-b]pyridine-5-carbonitrile
PubChem CID23887459
Molecular FormulaC21H15N5OS
Molecular Weight385.45 g/mol
Exact Mass385.10
IUPAC Name3,6-diamino-4-(4-methylphenyl)-2-(pyridine-2-carbonyl)thieno[2,3-b]pyridine-5-carbonitrile
SMILESCc1ccc(-c2c(C#N)c(N)nc3sc(C(=O)c4ccccn4)c(N)c23)cc1
InChIInChI=1S/C21H15N5OS/c1-11-5-7-12(8-6-11)15-13(10-22)20(24)26-21-16(15)17(23)19(28-21)18(27)14-4-2-3-9-25-14/h2-9H,23H2,1H3,(H2,24,26)
InChIKeyKLZSNLXABNDVLX-UHFFFAOYSA-N
XLogP3.93
TPSA118.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,6-diamino-4-(4-methylphenyl)-2-(pyridine-2-carbonyl)thieno[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 3,6-diamino-4-(4-methylphenyl)-2-(pyridine-2-carbonyl)thieno[2,3-b]pyridine-5-carbonitrile (CID 23887459) is 3,6-diamino-4-(4-methylphenyl)-2-(pyridine-2-carbonyl)thieno[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 3,6-diamino-4-(4-methylphenyl)-2-(pyridine-2-carbonyl)thieno[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 3,6-diamino-4-(4-methylphenyl)-2-(pyridine-2-carbonyl)thieno[2,3-b]pyridine-5-carbonitrile is Cc1ccc(-c2c(C#N)c(N)nc3sc(C(=O)c4ccccn4)c(N)c23)cc1.
What is the InChIKey of 3,6-diamino-4-(4-methylphenyl)-2-(pyridine-2-carbonyl)thieno[2,3-b]pyridine-5-carbonitrile?
The InChIKey is KLZSNLXABNDVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5OS/c1-11-5-7-12(8-6-11)15-13(10-22)20(24)26-21-16(15)17(23)19(28-21)18(27)14-4-2-3-9-25-14/h2-9H,23H2,1H3,(H2,24,26).
What are the key properties of 3,6-diamino-4-(4-methylphenyl)-2-(pyridine-2-carbonyl)thieno[2,3-b]pyridine-5-carbonitrile?
3,6-diamino-4-(4-methylphenyl)-2-(pyridine-2-carbonyl)thieno[2,3-b]pyridine-5-carbonitrile has a molecular weight of 385.45 g/mol, XLogP of 3.93, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diamino-4-(4-methylphenyl)-2-(pyridine-2-carbonyl)thieno[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 23887459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).