3,6-diamino-5-cyano-N-(3-methoxyphenyl)-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridine-2-carboxamide

C25H23N5O2S — CID 6618684

About 3,6-diamino-5-cyano-N-(3-methoxyphenyl)-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridine-2-carboxamide

3,6-diamino-5-cyano-N-(3-methoxyphenyl)-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 6618684) has the molecular formula C25H23N5O2S and a molecular weight of 457.56 g/mol. Its IUPAC name is 3,6-diamino-5-cyano-N-(3-methoxyphenyl)-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3,6-diamino-5-cyano-N-(3-methoxyphenyl)-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 6618684
• Molecular Formula: C25H23N5O2S
• Molecular Weight: 457.56 g/mol
• Exact Mass: 457.16
• IUPAC Name: 3,6-diamino-5-cyano-N-(3-methoxyphenyl)-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: COc1cccc(NC(=O)c2sc3nc(N)c(C#N)c(-c4ccc(C(C)C)cc4)c3c2N)c1
• InChI: InChI=1S/C25H23N5O2S/c1-13(2)14-7-9-15(10-8-14)19-18(12-26)23(28)30-25-20(19)21(27)22(33-25)24(31)29-16-5-4-6-17(11-16)32-3/h4-11,13H,27H2,1-3H3,(H2,28,30)(H,29,31)
• InChIKey: VAPMULXLBFFEEQ-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 127.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.56
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3,6-diamino-5-cyano-N-(3-methoxyphenyl)-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 3,6-diamino-5-cyano-N-(3-methoxyphenyl)-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridine-2-carboxamide (CID 6618684) is 3,6-diamino-5-cyano-N-(3-methoxyphenyl)-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 3,6-diamino-5-cyano-N-(3-methoxyphenyl)-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 3,6-diamino-5-cyano-N-(3-methoxyphenyl)-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridine-2-carboxamide is COc1cccc(NC(=O)c2sc3nc(N)c(C#N)c(-c4ccc(C(C)C)cc4)c3c2N)c1.

What is the InChIKey of 3,6-diamino-5-cyano-N-(3-methoxyphenyl)-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is VAPMULXLBFFEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2S/c1-13(2)14-7-9-15(10-8-14)19-18(12-26)23(28)30-25-20(19)21(27)22(33-25)24(31)29-16-5-4-6-17(11-16)32-3/h4-11,13H,27H2,1-3H3,(H2,28,30)(H,29,31).

What are the key properties of 3,6-diamino-5-cyano-N-(3-methoxyphenyl)-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridine-2-carboxamide?

3,6-diamino-5-cyano-N-(3-methoxyphenyl)-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 457.56 g/mol, XLogP of 5.38, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-diamino-5-cyano-N-(3-methoxyphenyl)-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 6618684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).