3,6-diamino-2-(4-methoxybenzoyl)-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridin-7-ium-5-carbonitrile

C25H23N4O2S+ — CID 6960206

About 3,6-diamino-2-(4-methoxybenzoyl)-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridin-7-ium-5-carbonitrile

3,6-diamino-2-(4-methoxybenzoyl)-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridin-7-ium-5-carbonitrile (PubChem CID 6960206) has the molecular formula C25H23N4O2S+ and a molecular weight of 443.55 g/mol. Its IUPAC name is 3,6-diamino-2-(4-methoxybenzoyl)-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridin-7-ium-5-carbonitrile.

Molecular Properties

• Compound Name: 3,6-diamino-2-(4-methoxybenzoyl)-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridin-7-ium-5-carbonitrile
• PubChem CID: 6960206
• Molecular Formula: C25H23N4O2S+
• Molecular Weight: 443.55 g/mol
• Exact Mass: 443.15
• IUPAC Name: 3,6-diamino-2-(4-methoxybenzoyl)-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridin-7-ium-5-carbonitrile
• SMILES: COc1ccc(C(=O)c2sc3[nH+]c(N)c(C#N)c(-c4ccc(C(C)C)cc4)c3c2N)cc1
• InChI: InChI=1S/C25H22N4O2S/c1-13(2)14-4-6-15(7-5-14)19-18(12-26)24(28)29-25-20(19)21(27)23(32-25)22(30)16-8-10-17(31-3)11-9-16/h4-11,13H,27H2,1-3H3,(H2,28,29)/p+1
• InChIKey: WCZLPIXJBACFDP-UHFFFAOYSA-O
• XLogP: 4.78
• TPSA: 116.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.55
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3,6-diamino-2-(4-methoxybenzoyl)-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridin-7-ium-5-carbonitrile?

The IUPAC name of 3,6-diamino-2-(4-methoxybenzoyl)-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridin-7-ium-5-carbonitrile (CID 6960206) is 3,6-diamino-2-(4-methoxybenzoyl)-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridin-7-ium-5-carbonitrile.

What is the SMILES notation for 3,6-diamino-2-(4-methoxybenzoyl)-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridin-7-ium-5-carbonitrile?

The canonical SMILES for 3,6-diamino-2-(4-methoxybenzoyl)-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridin-7-ium-5-carbonitrile is COc1ccc(C(=O)c2sc3[nH+]c(N)c(C#N)c(-c4ccc(C(C)C)cc4)c3c2N)cc1.

What is the InChIKey of 3,6-diamino-2-(4-methoxybenzoyl)-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridin-7-ium-5-carbonitrile?

The InChIKey is WCZLPIXJBACFDP-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H22N4O2S/c1-13(2)14-4-6-15(7-5-14)19-18(12-26)24(28)29-25-20(19)21(27)23(32-25)22(30)16-8-10-17(31-3)11-9-16/h4-11,13H,27H2,1-3H3,(H2,28,29)/p+1.

What are the key properties of 3,6-diamino-2-(4-methoxybenzoyl)-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridin-7-ium-5-carbonitrile?

3,6-diamino-2-(4-methoxybenzoyl)-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridin-7-ium-5-carbonitrile has a molecular weight of 443.55 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-diamino-2-(4-methoxybenzoyl)-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridin-7-ium-5-carbonitrile is sourced from PubChem (CID 6960206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).