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

C23H14Cl2N6OS3 — CID 23861587

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

3-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide (PubChem CID 23861587) has the molecular formula C23H14Cl2N6OS3 and a molecular weight of 557.51 g/mol. Its IUPAC name is 3-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-[4-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide
• PubChem CID: 23861587
• Molecular Formula: C23H14Cl2N6OS3
• Molecular Weight: 557.51 g/mol
• Exact Mass: 555.98
• IUPAC Name: 3-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide
• SMILES: N#Cc1c(N)nc(SCCC(=O)Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)c(C#N)c1-c1cccs1
• InChI: InChI=1S/C23H14Cl2N6OS3/c24-15-4-3-12(8-16(15)25)17-11-35-23(29-17)30-19(32)5-7-34-22-14(10-27)20(18-2-1-6-33-18)13(9-26)21(28)31-22/h1-4,6,8,11H,5,7H2,(H2,28,31)(H,29,30,32)
• InChIKey: HTLRZFVKLBUESE-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 128.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.51
LogP ≤ 5	6.69
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-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide (CID 23861587) is 3-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-[4-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide is N#Cc1c(N)nc(SCCC(=O)Nc2nc(-c3ccc(Cl)c(Cl)c3)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-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide?

The InChIKey is HTLRZFVKLBUESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Cl2N6OS3/c24-15-4-3-12(8-16(15)25)17-11-35-23(29-17)30-19(32)5-7-34-22-14(10-27)20(18-2-1-6-33-18)13(9-26)21(28)31-22/h1-4,6,8,11H,5,7H2,(H2,28,31)(H,29,30,32).

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

3-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide has a molecular weight of 557.51 g/mol, XLogP of 6.69, 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-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 23861587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).