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

C22H15IN4O2S — CID 51347679

IUPAC3,6-diamino-4-(2-iodophenyl)-2-(4-methoxybenzoyl)thieno[2,3-b]pyridine-5-carbonitrile
SMILESCOc1ccc(C(=O)c2sc3nc(N)c(C#N)c(-c4ccccc4I)c3c2N)cc1
InChIInChI=1S/C22H15IN4O2S/c1-29-12-8-6-11(7-9-12)19(28)20-18(25)17-16(13-4-2-3-5-15(13)23)14(10-24)21(26)27-22(17)30-20/h2-9H,25H2,1H3,(H2,26,27)
InChIKeyZDXALISPZZCQAP-UHFFFAOYSA-N
MW526.36 g/mol
LogP4.84
Rot. Bonds4

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

3,6-diamino-4-(2-iodophenyl)-2-(4-methoxybenzoyl)thieno[2,3-b]pyridine-5-carbonitrile (PubChem CID 51347679) has the molecular formula C22H15IN4O2S and a molecular weight of 526.36 g/mol. Its IUPAC name is 3,6-diamino-4-(2-iodophenyl)-2-(4-methoxybenzoyl)thieno[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name3,6-diamino-4-(2-iodophenyl)-2-(4-methoxybenzoyl)thieno[2,3-b]pyridine-5-carbonitrile
PubChem CID51347679
Molecular FormulaC22H15IN4O2S
Molecular Weight526.36 g/mol
Exact Mass526.00
IUPAC Name3,6-diamino-4-(2-iodophenyl)-2-(4-methoxybenzoyl)thieno[2,3-b]pyridine-5-carbonitrile
SMILESCOc1ccc(C(=O)c2sc3nc(N)c(C#N)c(-c4ccccc4I)c3c2N)cc1
InChIInChI=1S/C22H15IN4O2S/c1-29-12-8-6-11(7-9-12)19(28)20-18(25)17-16(13-4-2-3-5-15(13)23)14(10-24)21(26)27-22(17)30-20/h2-9H,25H2,1H3,(H2,26,27)
InChIKeyZDXALISPZZCQAP-UHFFFAOYSA-N
XLogP4.84
TPSA115.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.36
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 3,6-diamino-4-(2-iodophenyl)-2-(4-methoxybenzoyl)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

Frequently Asked Questions

What is the IUPAC name of 3,6-diamino-4-(2-iodophenyl)-2-(4-methoxybenzoyl)thieno[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 3,6-diamino-4-(2-iodophenyl)-2-(4-methoxybenzoyl)thieno[2,3-b]pyridine-5-carbonitrile (CID 51347679) is 3,6-diamino-4-(2-iodophenyl)-2-(4-methoxybenzoyl)thieno[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 3,6-diamino-4-(2-iodophenyl)-2-(4-methoxybenzoyl)thieno[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 3,6-diamino-4-(2-iodophenyl)-2-(4-methoxybenzoyl)thieno[2,3-b]pyridine-5-carbonitrile is COc1ccc(C(=O)c2sc3nc(N)c(C#N)c(-c4ccccc4I)c3c2N)cc1.
What is the InChIKey of 3,6-diamino-4-(2-iodophenyl)-2-(4-methoxybenzoyl)thieno[2,3-b]pyridine-5-carbonitrile?
The InChIKey is ZDXALISPZZCQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15IN4O2S/c1-29-12-8-6-11(7-9-12)19(28)20-18(25)17-16(13-4-2-3-5-15(13)23)14(10-24)21(26)27-22(17)30-20/h2-9H,25H2,1H3,(H2,26,27).
What are the key properties of 3,6-diamino-4-(2-iodophenyl)-2-(4-methoxybenzoyl)thieno[2,3-b]pyridine-5-carbonitrile?
3,6-diamino-4-(2-iodophenyl)-2-(4-methoxybenzoyl)thieno[2,3-b]pyridine-5-carbonitrile has a molecular weight of 526.36 g/mol, XLogP of 4.84, 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-iodophenyl)-2-(4-methoxybenzoyl)thieno[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 51347679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).