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

C21H14N6OS3 — CID 23746157

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

3-[(6-amino-3,5-dicyano-4-thiophen-3-yl-2-pyridinyl)sulfanyl]-N-(1,3-benzothiazol-2-yl)propanamide (PubChem CID 23746157) has the molecular formula C21H14N6OS3 and a molecular weight of 462.59 g/mol. Its IUPAC name is 3-[(6-amino-3,5-dicyano-4-thiophen-3-yl-2-pyridinyl)sulfanyl]-N-(1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

• Compound Name: 3-[(6-amino-3,5-dicyano-4-thiophen-3-yl-2-pyridinyl)sulfanyl]-N-(1,3-benzothiazol-2-yl)propanamide
• PubChem CID: 23746157
• Molecular Formula: C21H14N6OS3
• Molecular Weight: 462.59 g/mol
• Exact Mass: 462.04
• IUPAC Name: 3-[(6-amino-3,5-dicyano-4-thiophen-3-yl-2-pyridinyl)sulfanyl]-N-(1,3-benzothiazol-2-yl)propanamide
• SMILES: N#Cc1c(N)nc(SCCC(=O)Nc2nc3ccccc3s2)c(C#N)c1-c1ccsc1
• InChI: InChI=1S/C21H14N6OS3/c22-9-13-18(12-5-7-29-11-12)14(10-23)20(27-19(13)24)30-8-6-17(28)26-21-25-15-3-1-2-4-16(15)31-21/h1-5,7,11H,6,8H2,(H2,24,27)(H,25,26,28)
• InChIKey: KCPHEQZBRLTYFC-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 128.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.59
LogP ≤ 5	4.87
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-3-yl-2-pyridinyl)sulfanyl]-N-(1,3-benzothiazol-2-yl)propanamide?

The IUPAC name of 3-[(6-amino-3,5-dicyano-4-thiophen-3-yl-2-pyridinyl)sulfanyl]-N-(1,3-benzothiazol-2-yl)propanamide (CID 23746157) is 3-[(6-amino-3,5-dicyano-4-thiophen-3-yl-2-pyridinyl)sulfanyl]-N-(1,3-benzothiazol-2-yl)propanamide.

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

The canonical SMILES for 3-[(6-amino-3,5-dicyano-4-thiophen-3-yl-2-pyridinyl)sulfanyl]-N-(1,3-benzothiazol-2-yl)propanamide is N#Cc1c(N)nc(SCCC(=O)Nc2nc3ccccc3s2)c(C#N)c1-c1ccsc1.

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

The InChIKey is KCPHEQZBRLTYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N6OS3/c22-9-13-18(12-5-7-29-11-12)14(10-23)20(27-19(13)24)30-8-6-17(28)26-21-25-15-3-1-2-4-16(15)31-21/h1-5,7,11H,6,8H2,(H2,24,27)(H,25,26,28).

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

3-[(6-amino-3,5-dicyano-4-thiophen-3-yl-2-pyridinyl)sulfanyl]-N-(1,3-benzothiazol-2-yl)propanamide has a molecular weight of 462.59 g/mol, XLogP of 4.87, 6 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-3-yl-2-pyridinyl)sulfanyl]-N-(1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 23746157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).