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

C23H18N4O3S — CID 51347529

IUPAC3,6-diamino-2-(4-methoxybenzoyl)-4-(2-methoxyphenyl)thieno[2,3-b]pyridine-5-carbonitrile
SMILESCOc1ccc(C(=O)c2sc3nc(N)c(C#N)c(-c4ccccc4OC)c3c2N)cc1
InChIInChI=1S/C23H18N4O3S/c1-29-13-9-7-12(8-10-13)20(28)21-19(25)18-17(14-5-3-4-6-16(14)30-2)15(11-24)22(26)27-23(18)31-21/h3-10H,25H2,1-2H3,(H2,26,27)
InChIKeyGIVNBJSBVNASSJ-UHFFFAOYSA-N
MW430.49 g/mol
LogP4.25
Rot. Bonds5

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

3,6-diamino-2-(4-methoxybenzoyl)-4-(2-methoxyphenyl)thieno[2,3-b]pyridine-5-carbonitrile (PubChem CID 51347529) has the molecular formula C23H18N4O3S and a molecular weight of 430.49 g/mol. Its IUPAC name is 3,6-diamino-2-(4-methoxybenzoyl)-4-(2-methoxyphenyl)thieno[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name3,6-diamino-2-(4-methoxybenzoyl)-4-(2-methoxyphenyl)thieno[2,3-b]pyridine-5-carbonitrile
PubChem CID51347529
Molecular FormulaC23H18N4O3S
Molecular Weight430.49 g/mol
Exact Mass430.11
IUPAC Name3,6-diamino-2-(4-methoxybenzoyl)-4-(2-methoxyphenyl)thieno[2,3-b]pyridine-5-carbonitrile
SMILESCOc1ccc(C(=O)c2sc3nc(N)c(C#N)c(-c4ccccc4OC)c3c2N)cc1
InChIInChI=1S/C23H18N4O3S/c1-29-13-9-7-12(8-10-13)20(28)21-19(25)18-17(14-5-3-4-6-16(14)30-2)15(11-24)22(26)27-23(18)31-21/h3-10H,25H2,1-2H3,(H2,26,27)
InChIKeyGIVNBJSBVNASSJ-UHFFFAOYSA-N
XLogP4.25
TPSA124.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 54.25
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-methoxybenzoyl)-4-(2-methoxyphenyl)thieno[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 3,6-diamino-2-(4-methoxybenzoyl)-4-(2-methoxyphenyl)thieno[2,3-b]pyridine-5-carbonitrile (CID 51347529) is 3,6-diamino-2-(4-methoxybenzoyl)-4-(2-methoxyphenyl)thieno[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 3,6-diamino-2-(4-methoxybenzoyl)-4-(2-methoxyphenyl)thieno[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 3,6-diamino-2-(4-methoxybenzoyl)-4-(2-methoxyphenyl)thieno[2,3-b]pyridine-5-carbonitrile is COc1ccc(C(=O)c2sc3nc(N)c(C#N)c(-c4ccccc4OC)c3c2N)cc1.
What is the InChIKey of 3,6-diamino-2-(4-methoxybenzoyl)-4-(2-methoxyphenyl)thieno[2,3-b]pyridine-5-carbonitrile?
The InChIKey is GIVNBJSBVNASSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O3S/c1-29-13-9-7-12(8-10-13)20(28)21-19(25)18-17(14-5-3-4-6-16(14)30-2)15(11-24)22(26)27-23(18)31-21/h3-10H,25H2,1-2H3,(H2,26,27).
What are the key properties of 3,6-diamino-2-(4-methoxybenzoyl)-4-(2-methoxyphenyl)thieno[2,3-b]pyridine-5-carbonitrile?
3,6-diamino-2-(4-methoxybenzoyl)-4-(2-methoxyphenyl)thieno[2,3-b]pyridine-5-carbonitrile has a molecular weight of 430.49 g/mol, XLogP of 4.25, 5 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-methoxybenzoyl)-4-(2-methoxyphenyl)thieno[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 51347529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).