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

C23H15N5O2S — CID 51347677

IUPAC3,6-diamino-2-(4-cyanobenzoyl)-4-(2-methoxyphenyl)thieno[2,3-b]pyridine-5-carbonitrile
SMILESCOc1ccccc1-c1c(C#N)c(N)nc2sc(C(=O)c3ccc(C#N)cc3)c(N)c12
InChIInChI=1S/C23H15N5O2S/c1-30-16-5-3-2-4-14(16)17-15(11-25)22(27)28-23-18(17)19(26)21(31-23)20(29)13-8-6-12(10-24)7-9-13/h2-9H,26H2,1H3,(H2,27,28)
InChIKeyJQYVIGTVBOFOLA-UHFFFAOYSA-N
MW425.47 g/mol
LogP4.11
Rot. Bonds4

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

3,6-diamino-2-(4-cyanobenzoyl)-4-(2-methoxyphenyl)thieno[2,3-b]pyridine-5-carbonitrile (PubChem CID 51347677) has the molecular formula C23H15N5O2S and a molecular weight of 425.47 g/mol. Its IUPAC name is 3,6-diamino-2-(4-cyanobenzoyl)-4-(2-methoxyphenyl)thieno[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name3,6-diamino-2-(4-cyanobenzoyl)-4-(2-methoxyphenyl)thieno[2,3-b]pyridine-5-carbonitrile
PubChem CID51347677
Molecular FormulaC23H15N5O2S
Molecular Weight425.47 g/mol
Exact Mass425.09
IUPAC Name3,6-diamino-2-(4-cyanobenzoyl)-4-(2-methoxyphenyl)thieno[2,3-b]pyridine-5-carbonitrile
SMILESCOc1ccccc1-c1c(C#N)c(N)nc2sc(C(=O)c3ccc(C#N)cc3)c(N)c12
InChIInChI=1S/C23H15N5O2S/c1-30-16-5-3-2-4-14(16)17-15(11-25)22(27)28-23-18(17)19(26)21(31-23)20(29)13-8-6-12(10-24)7-9-13/h2-9H,26H2,1H3,(H2,27,28)
InChIKeyJQYVIGTVBOFOLA-UHFFFAOYSA-N
XLogP4.11
TPSA138.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3,6-diamino-2-(4-cyanobenzoyl)-4-(2-methoxyphenyl)thieno[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 3,6-diamino-2-(4-cyanobenzoyl)-4-(2-methoxyphenyl)thieno[2,3-b]pyridine-5-carbonitrile (CID 51347677) is 3,6-diamino-2-(4-cyanobenzoyl)-4-(2-methoxyphenyl)thieno[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 3,6-diamino-2-(4-cyanobenzoyl)-4-(2-methoxyphenyl)thieno[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 3,6-diamino-2-(4-cyanobenzoyl)-4-(2-methoxyphenyl)thieno[2,3-b]pyridine-5-carbonitrile is COc1ccccc1-c1c(C#N)c(N)nc2sc(C(=O)c3ccc(C#N)cc3)c(N)c12.
What is the InChIKey of 3,6-diamino-2-(4-cyanobenzoyl)-4-(2-methoxyphenyl)thieno[2,3-b]pyridine-5-carbonitrile?
The InChIKey is JQYVIGTVBOFOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N5O2S/c1-30-16-5-3-2-4-14(16)17-15(11-25)22(27)28-23-18(17)19(26)21(31-23)20(29)13-8-6-12(10-24)7-9-13/h2-9H,26H2,1H3,(H2,27,28).
What are the key properties of 3,6-diamino-2-(4-cyanobenzoyl)-4-(2-methoxyphenyl)thieno[2,3-b]pyridine-5-carbonitrile?
3,6-diamino-2-(4-cyanobenzoyl)-4-(2-methoxyphenyl)thieno[2,3-b]pyridine-5-carbonitrile has a molecular weight of 425.47 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diamino-2-(4-cyanobenzoyl)-4-(2-methoxyphenyl)thieno[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 51347677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).