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

C23H18N4O2S — CID 51347530

IUPAC3,6-diamino-4-(2-methoxyphenyl)-2-(4-methylbenzoyl)thieno[2,3-b]pyridine-5-carbonitrile
SMILESCOc1ccccc1-c1c(C#N)c(N)nc2sc(C(=O)c3ccc(C)cc3)c(N)c12
InChIInChI=1S/C23H18N4O2S/c1-12-7-9-13(10-8-12)20(28)21-19(25)18-17(14-5-3-4-6-16(14)29-2)15(11-24)22(26)27-23(18)30-21/h3-10H,25H2,1-2H3,(H2,26,27)
InChIKeyMPEGPPGVNVQYEG-UHFFFAOYSA-N
MW414.49 g/mol
LogP4.55
Rot. Bonds4

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

3,6-diamino-4-(2-methoxyphenyl)-2-(4-methylbenzoyl)thieno[2,3-b]pyridine-5-carbonitrile (PubChem CID 51347530) has the molecular formula C23H18N4O2S and a molecular weight of 414.49 g/mol. Its IUPAC name is 3,6-diamino-4-(2-methoxyphenyl)-2-(4-methylbenzoyl)thieno[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name3,6-diamino-4-(2-methoxyphenyl)-2-(4-methylbenzoyl)thieno[2,3-b]pyridine-5-carbonitrile
PubChem CID51347530
Molecular FormulaC23H18N4O2S
Molecular Weight414.49 g/mol
Exact Mass414.12
IUPAC Name3,6-diamino-4-(2-methoxyphenyl)-2-(4-methylbenzoyl)thieno[2,3-b]pyridine-5-carbonitrile
SMILESCOc1ccccc1-c1c(C#N)c(N)nc2sc(C(=O)c3ccc(C)cc3)c(N)c12
InChIInChI=1S/C23H18N4O2S/c1-12-7-9-13(10-8-12)20(28)21-19(25)18-17(14-5-3-4-6-16(14)29-2)15(11-24)22(26)27-23(18)30-21/h3-10H,25H2,1-2H3,(H2,26,27)
InChIKeyMPEGPPGVNVQYEG-UHFFFAOYSA-N
XLogP4.55
TPSA115.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 54.55
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-(2-methoxyphenyl)-2-(4-methylbenzoyl)thieno[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 3,6-diamino-4-(2-methoxyphenyl)-2-(4-methylbenzoyl)thieno[2,3-b]pyridine-5-carbonitrile (CID 51347530) is 3,6-diamino-4-(2-methoxyphenyl)-2-(4-methylbenzoyl)thieno[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 3,6-diamino-4-(2-methoxyphenyl)-2-(4-methylbenzoyl)thieno[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 3,6-diamino-4-(2-methoxyphenyl)-2-(4-methylbenzoyl)thieno[2,3-b]pyridine-5-carbonitrile is COc1ccccc1-c1c(C#N)c(N)nc2sc(C(=O)c3ccc(C)cc3)c(N)c12.
What is the InChIKey of 3,6-diamino-4-(2-methoxyphenyl)-2-(4-methylbenzoyl)thieno[2,3-b]pyridine-5-carbonitrile?
The InChIKey is MPEGPPGVNVQYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O2S/c1-12-7-9-13(10-8-12)20(28)21-19(25)18-17(14-5-3-4-6-16(14)29-2)15(11-24)22(26)27-23(18)30-21/h3-10H,25H2,1-2H3,(H2,26,27).
What are the key properties of 3,6-diamino-4-(2-methoxyphenyl)-2-(4-methylbenzoyl)thieno[2,3-b]pyridine-5-carbonitrile?
3,6-diamino-4-(2-methoxyphenyl)-2-(4-methylbenzoyl)thieno[2,3-b]pyridine-5-carbonitrile has a molecular weight of 414.49 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diamino-4-(2-methoxyphenyl)-2-(4-methylbenzoyl)thieno[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 51347530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).