3-[(6-amino-3,5-dicyano-4-thiophen-3-yl-2-pyridinyl)sulfanyl]-N-(2-methylphenyl)propanamide

C21H17N5OS2 — CID 23973254

About 3-[(6-amino-3,5-dicyano-4-thiophen-3-yl-2-pyridinyl)sulfanyl]-N-(2-methylphenyl)propanamide

3-[(6-amino-3,5-dicyano-4-thiophen-3-yl-2-pyridinyl)sulfanyl]-N-(2-methylphenyl)propanamide (PubChem CID 23973254) has the molecular formula C21H17N5OS2 and a molecular weight of 419.54 g/mol. Its IUPAC name is 3-[(6-amino-3,5-dicyano-4-thiophen-3-yl-2-pyridinyl)sulfanyl]-N-(2-methylphenyl)propanamide.

Molecular Properties

• Compound Name: 3-[(6-amino-3,5-dicyano-4-thiophen-3-yl-2-pyridinyl)sulfanyl]-N-(2-methylphenyl)propanamide
• PubChem CID: 23973254
• Molecular Formula: C21H17N5OS2
• Molecular Weight: 419.54 g/mol
• Exact Mass: 419.09
• IUPAC Name: 3-[(6-amino-3,5-dicyano-4-thiophen-3-yl-2-pyridinyl)sulfanyl]-N-(2-methylphenyl)propanamide
• SMILES: Cc1ccccc1NC(=O)CCSc1nc(N)c(C#N)c(-c2ccsc2)c1C#N
• InChI: InChI=1S/C21H17N5OS2/c1-13-4-2-3-5-17(13)25-18(27)7-9-29-21-16(11-23)19(14-6-8-28-12-14)15(10-22)20(24)26-21/h2-6,8,12H,7,9H2,1H3,(H2,24,26)(H,25,27)
• InChIKey: ZCUPVYVPSBKQJE-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 115.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.54
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(6-amino-3,5-dicyano-4-thiophen-3-yl-2-pyridinyl)sulfanyl]-N-(2-methylphenyl)propanamide?

The IUPAC name of 3-[(6-amino-3,5-dicyano-4-thiophen-3-yl-2-pyridinyl)sulfanyl]-N-(2-methylphenyl)propanamide (CID 23973254) is 3-[(6-amino-3,5-dicyano-4-thiophen-3-yl-2-pyridinyl)sulfanyl]-N-(2-methylphenyl)propanamide.

What is the SMILES notation for 3-[(6-amino-3,5-dicyano-4-thiophen-3-yl-2-pyridinyl)sulfanyl]-N-(2-methylphenyl)propanamide?

The canonical SMILES for 3-[(6-amino-3,5-dicyano-4-thiophen-3-yl-2-pyridinyl)sulfanyl]-N-(2-methylphenyl)propanamide is Cc1ccccc1NC(=O)CCSc1nc(N)c(C#N)c(-c2ccsc2)c1C#N.

What is the InChIKey of 3-[(6-amino-3,5-dicyano-4-thiophen-3-yl-2-pyridinyl)sulfanyl]-N-(2-methylphenyl)propanamide?

The InChIKey is ZCUPVYVPSBKQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5OS2/c1-13-4-2-3-5-17(13)25-18(27)7-9-29-21-16(11-23)19(14-6-8-28-12-14)15(10-22)20(24)26-21/h2-6,8,12H,7,9H2,1H3,(H2,24,26)(H,25,27).

What are the key properties of 3-[(6-amino-3,5-dicyano-4-thiophen-3-yl-2-pyridinyl)sulfanyl]-N-(2-methylphenyl)propanamide?

3-[(6-amino-3,5-dicyano-4-thiophen-3-yl-2-pyridinyl)sulfanyl]-N-(2-methylphenyl)propanamide has a molecular weight of 419.54 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6-amino-3,5-dicyano-4-thiophen-3-yl-2-pyridinyl)sulfanyl]-N-(2-methylphenyl)propanamide is sourced from PubChem (CID 23973254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).