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

C23H21N5OS2 — CID 23858605

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

2-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-(2,3-dimethylphenyl)butanamide (PubChem CID 23858605) has the molecular formula C23H21N5OS2 and a molecular weight of 447.59 g/mol. Its IUPAC name is 2-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-(2,3-dimethylphenyl)butanamide.

Molecular Properties

• Compound Name: 2-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-(2,3-dimethylphenyl)butanamide
• PubChem CID: 23858605
• Molecular Formula: C23H21N5OS2
• Molecular Weight: 447.59 g/mol
• Exact Mass: 447.12
• IUPAC Name: 2-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-(2,3-dimethylphenyl)butanamide
• SMILES: CCC(Sc1nc(N)c(C#N)c(-c2cccs2)c1C#N)C(=O)Nc1cccc(C)c1C
• InChI: InChI=1S/C23H21N5OS2/c1-4-18(22(29)27-17-8-5-7-13(2)14(17)3)31-23-16(12-25)20(19-9-6-10-30-19)15(11-24)21(26)28-23/h5-10,18H,4H2,1-3H3,(H2,26,28)(H,27,29)
• InChIKey: SVRHHJNEDNRSSX-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 115.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.59
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-(2,3-dimethylphenyl)butanamide (CID 23858605) is 2-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-(2,3-dimethylphenyl)butanamide.

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

The canonical SMILES for 2-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-(2,3-dimethylphenyl)butanamide is CCC(Sc1nc(N)c(C#N)c(-c2cccs2)c1C#N)C(=O)Nc1cccc(C)c1C.

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

The InChIKey is SVRHHJNEDNRSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5OS2/c1-4-18(22(29)27-17-8-5-7-13(2)14(17)3)31-23-16(12-25)20(19-9-6-10-30-19)15(11-24)21(26)28-23/h5-10,18H,4H2,1-3H3,(H2,26,28)(H,27,29).

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

2-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-(2,3-dimethylphenyl)butanamide has a molecular weight of 447.59 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-(2,3-dimethylphenyl)butanamide is sourced from PubChem (CID 23858605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).