3-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]propanamide

C23H15ClN6OS3 — CID 23945336

About 3-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]propanamide

3-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]propanamide (PubChem CID 23945336) has the molecular formula C23H15ClN6OS3 and a molecular weight of 523.07 g/mol. Its IUPAC name is 3-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]propanamide.

Molecular Properties

• Compound Name: 3-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]propanamide
• PubChem CID: 23945336
• Molecular Formula: C23H15ClN6OS3
• Molecular Weight: 523.07 g/mol
• Exact Mass: 522.02
• IUPAC Name: 3-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]propanamide
• SMILES: N#Cc1c(N)nc(SCCC(=O)Nc2nc(-c3ccccc3Cl)cs2)c(C#N)c1-c1cccs1
• InChI: InChI=1S/C23H15ClN6OS3/c24-16-5-2-1-4-13(16)17-12-34-23(28-17)29-19(31)7-9-33-22-15(11-26)20(18-6-3-8-32-18)14(10-25)21(27)30-22/h1-6,8,12H,7,9H2,(H2,27,30)(H,28,29,31)
• InChIKey: ZMQBWZZPIPRQAM-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 128.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.07
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]propanamide?

The IUPAC name of 3-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]propanamide (CID 23945336) is 3-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]propanamide.

What is the SMILES notation for 3-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]propanamide?

The canonical SMILES for 3-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]propanamide is N#Cc1c(N)nc(SCCC(=O)Nc2nc(-c3ccccc3Cl)cs2)c(C#N)c1-c1cccs1.

What is the InChIKey of 3-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]propanamide?

The InChIKey is ZMQBWZZPIPRQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClN6OS3/c24-16-5-2-1-4-13(16)17-12-34-23(28-17)29-19(31)7-9-33-22-15(11-26)20(18-6-3-8-32-18)14(10-25)21(27)30-22/h1-6,8,12H,7,9H2,(H2,27,30)(H,28,29,31).

What are the key properties of 3-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]propanamide?

3-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]propanamide has a molecular weight of 523.07 g/mol, XLogP of 6.03, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 23945336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).