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

C26H24N4O2S — CID 3360132

IUPAC3,6-diamino-4-(4-ethoxyphenyl)-2-(2,4,5-trimethylbenzoyl)thieno[2,3-b]pyridine-5-carbonitrile
SMILESCCOc1ccc(-c2c(C#N)c(N)nc3sc(C(=O)c4cc(C)c(C)cc4C)c(N)c23)cc1
InChIInChI=1S/C26H24N4O2S/c1-5-32-17-8-6-16(7-9-17)20-19(12-27)25(29)30-26-21(20)22(28)24(33-26)23(31)18-11-14(3)13(2)10-15(18)4/h6-11H,5,28H2,1-4H3,(H2,29,30)
InChIKeyRHFGHQFDDVVRTN-UHFFFAOYSA-N
MW456.57 g/mol
LogP5.55
Rot. Bonds5

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

3,6-diamino-4-(4-ethoxyphenyl)-2-(2,4,5-trimethylbenzoyl)thieno[2,3-b]pyridine-5-carbonitrile (PubChem CID 3360132) has the molecular formula C26H24N4O2S and a molecular weight of 456.57 g/mol. Its IUPAC name is 3,6-diamino-4-(4-ethoxyphenyl)-2-(2,4,5-trimethylbenzoyl)thieno[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name3,6-diamino-4-(4-ethoxyphenyl)-2-(2,4,5-trimethylbenzoyl)thieno[2,3-b]pyridine-5-carbonitrile
PubChem CID3360132
Molecular FormulaC26H24N4O2S
Molecular Weight456.57 g/mol
Exact Mass456.16
IUPAC Name3,6-diamino-4-(4-ethoxyphenyl)-2-(2,4,5-trimethylbenzoyl)thieno[2,3-b]pyridine-5-carbonitrile
SMILESCCOc1ccc(-c2c(C#N)c(N)nc3sc(C(=O)c4cc(C)c(C)cc4C)c(N)c23)cc1
InChIInChI=1S/C26H24N4O2S/c1-5-32-17-8-6-16(7-9-17)20-19(12-27)25(29)30-26-21(20)22(28)24(33-26)23(31)18-11-14(3)13(2)10-15(18)4/h6-11H,5,28H2,1-4H3,(H2,29,30)
InChIKeyRHFGHQFDDVVRTN-UHFFFAOYSA-N
XLogP5.55
TPSA115.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.57
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3,6-diamino-4-(4-ethoxyphenyl)-2-(2,4,5-trimethylbenzoyl)thieno[2,3-b]pyridine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3,6-diamino-5-cyano-4-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxylate
CID 23775054
2-amino-4-(4-ethoxyphenyl)-6-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylpyridine-3,5-dicarbonitrile
CID 2213614
3,6-diamino-5-cyano-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 23858463
3,6-diamino-5-cyano-N,4-bis(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 23733033
3,6-diamino-2-benzoyl-4-phenylthieno[2,3-b]pyridine-5-carbonitrile
CID 1070240
ethyl 1-[3,6-diamino-5-cyano-4-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]piperidine-4-carboxylate
CID 23971329
3,6-diamino-5-cyano-4-phenylthieno[2,3-b]pyridine-2-carboxamide
CID 3117016
3,6-diamino-2-(4-bromobenzoyl)-4-(2-methylphenyl)thieno[2,3-b]pyridine-5-carbonitrile
CID 1068793
3,6-diamino-5-cyano-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(furan-2-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 23970225
4-[3,6-diamino-5-cyano-4-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-5-olate
CID 137258980
3,6-diamino-2-(3,4-dichlorobenzoyl)-4-thiophen-3-ylthieno[2,3-b]pyridine-5-carbonitrile
CID 23802495
2-amino-6-(4-bromophenyl)-4-(4-ethoxyphenyl)-5-methylpyridine-3-carbonitrile
CID 3341395

Frequently Asked Questions

What is the IUPAC name of 3,6-diamino-4-(4-ethoxyphenyl)-2-(2,4,5-trimethylbenzoyl)thieno[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 3,6-diamino-4-(4-ethoxyphenyl)-2-(2,4,5-trimethylbenzoyl)thieno[2,3-b]pyridine-5-carbonitrile (CID 3360132) is 3,6-diamino-4-(4-ethoxyphenyl)-2-(2,4,5-trimethylbenzoyl)thieno[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 3,6-diamino-4-(4-ethoxyphenyl)-2-(2,4,5-trimethylbenzoyl)thieno[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 3,6-diamino-4-(4-ethoxyphenyl)-2-(2,4,5-trimethylbenzoyl)thieno[2,3-b]pyridine-5-carbonitrile is CCOc1ccc(-c2c(C#N)c(N)nc3sc(C(=O)c4cc(C)c(C)cc4C)c(N)c23)cc1.
What is the InChIKey of 3,6-diamino-4-(4-ethoxyphenyl)-2-(2,4,5-trimethylbenzoyl)thieno[2,3-b]pyridine-5-carbonitrile?
The InChIKey is RHFGHQFDDVVRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O2S/c1-5-32-17-8-6-16(7-9-17)20-19(12-27)25(29)30-26-21(20)22(28)24(33-26)23(31)18-11-14(3)13(2)10-15(18)4/h6-11H,5,28H2,1-4H3,(H2,29,30).
What are the key properties of 3,6-diamino-4-(4-ethoxyphenyl)-2-(2,4,5-trimethylbenzoyl)thieno[2,3-b]pyridine-5-carbonitrile?
3,6-diamino-4-(4-ethoxyphenyl)-2-(2,4,5-trimethylbenzoyl)thieno[2,3-b]pyridine-5-carbonitrile has a molecular weight of 456.57 g/mol, XLogP of 5.55, 5 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-ethoxyphenyl)-2-(2,4,5-trimethylbenzoyl)thieno[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 3360132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).