5-amino-6-cyano-N,7-bis(4-methylphenyl)-2-(4-propan-2-ylanilino)thieno[3,2-b]pyridine-3-carboxamide

C32H29N5OS — CID 18874524

About 5-amino-6-cyano-N,7-bis(4-methylphenyl)-2-(4-propan-2-ylanilino)thieno[3,2-b]pyridine-3-carboxamide

5-amino-6-cyano-N,7-bis(4-methylphenyl)-2-(4-propan-2-ylanilino)thieno[3,2-b]pyridine-3-carboxamide (PubChem CID 18874524) has the molecular formula C32H29N5OS and a molecular weight of 531.69 g/mol. Its IUPAC name is 5-amino-6-cyano-N,7-bis(4-methylphenyl)-2-(4-propan-2-ylanilino)thieno[3,2-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-amino-6-cyano-N,7-bis(4-methylphenyl)-2-(4-propan-2-ylanilino)thieno[3,2-b]pyridine-3-carboxamide
• PubChem CID: 18874524
• Molecular Formula: C32H29N5OS
• Molecular Weight: 531.69 g/mol
• Exact Mass: 531.21
• IUPAC Name: 5-amino-6-cyano-N,7-bis(4-methylphenyl)-2-(4-propan-2-ylanilino)thieno[3,2-b]pyridine-3-carboxamide
• SMILES: Cc1ccc(NC(=O)c2c(Nc3ccc(C(C)C)cc3)sc3c(-c4ccc(C)cc4)c(C#N)c(N)nc23)cc1
• InChI: InChI=1S/C32H29N5OS/c1-18(2)21-11-15-24(16-12-21)36-32-27(31(38)35-23-13-7-20(4)8-14-23)28-29(39-32)26(25(17-33)30(34)37-28)22-9-5-19(3)6-10-22/h5-16,18,36H,1-4H3,(H2,34,37)(H,35,38)
• InChIKey: XODUKMHFVYPXQS-UHFFFAOYSA-N
• XLogP: 8.15
• TPSA: 103.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.69
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-cyano-N,7-bis(4-methylphenyl)-2-(4-propan-2-ylanilino)thieno[3,2-b]pyridine-3-carboxamide?

The IUPAC name of 5-amino-6-cyano-N,7-bis(4-methylphenyl)-2-(4-propan-2-ylanilino)thieno[3,2-b]pyridine-3-carboxamide (CID 18874524) is 5-amino-6-cyano-N,7-bis(4-methylphenyl)-2-(4-propan-2-ylanilino)thieno[3,2-b]pyridine-3-carboxamide.

What is the SMILES notation for 5-amino-6-cyano-N,7-bis(4-methylphenyl)-2-(4-propan-2-ylanilino)thieno[3,2-b]pyridine-3-carboxamide?

The canonical SMILES for 5-amino-6-cyano-N,7-bis(4-methylphenyl)-2-(4-propan-2-ylanilino)thieno[3,2-b]pyridine-3-carboxamide is Cc1ccc(NC(=O)c2c(Nc3ccc(C(C)C)cc3)sc3c(-c4ccc(C)cc4)c(C#N)c(N)nc23)cc1.

What is the InChIKey of 5-amino-6-cyano-N,7-bis(4-methylphenyl)-2-(4-propan-2-ylanilino)thieno[3,2-b]pyridine-3-carboxamide?

The InChIKey is XODUKMHFVYPXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N5OS/c1-18(2)21-11-15-24(16-12-21)36-32-27(31(38)35-23-13-7-20(4)8-14-23)28-29(39-32)26(25(17-33)30(34)37-28)22-9-5-19(3)6-10-22/h5-16,18,36H,1-4H3,(H2,34,37)(H,35,38).

What are the key properties of 5-amino-6-cyano-N,7-bis(4-methylphenyl)-2-(4-propan-2-ylanilino)thieno[3,2-b]pyridine-3-carboxamide?

5-amino-6-cyano-N,7-bis(4-methylphenyl)-2-(4-propan-2-ylanilino)thieno[3,2-b]pyridine-3-carboxamide has a molecular weight of 531.69 g/mol, XLogP of 8.15, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-6-cyano-N,7-bis(4-methylphenyl)-2-(4-propan-2-ylanilino)thieno[3,2-b]pyridine-3-carboxamide is sourced from PubChem (CID 18874524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).