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

C23H21N5OS2 — CID 23743163

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

2-[(6-amino-3,5-dicyano-4-thiophen-3-yl-2-pyridinyl)sulfanyl]-N-(2,5-dimethylphenyl)butanamide (PubChem CID 23743163) 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-3-yl-2-pyridinyl)sulfanyl]-N-(2,5-dimethylphenyl)butanamide.

Molecular Properties

• Compound Name: 2-[(6-amino-3,5-dicyano-4-thiophen-3-yl-2-pyridinyl)sulfanyl]-N-(2,5-dimethylphenyl)butanamide
• PubChem CID: 23743163
• Molecular Formula: C23H21N5OS2
• Molecular Weight: 447.59 g/mol
• Exact Mass: 447.12
• IUPAC Name: 2-[(6-amino-3,5-dicyano-4-thiophen-3-yl-2-pyridinyl)sulfanyl]-N-(2,5-dimethylphenyl)butanamide
• SMILES: CCC(Sc1nc(N)c(C#N)c(-c2ccsc2)c1C#N)C(=O)Nc1cc(C)ccc1C
• InChI: InChI=1S/C23H21N5OS2/c1-4-19(22(29)27-18-9-13(2)5-6-14(18)3)31-23-17(11-25)20(15-7-8-30-12-15)16(10-24)21(26)28-23/h5-9,12,19H,4H2,1-3H3,(H2,26,28)(H,27,29)
• InChIKey: YHFUWANYHJYYHR-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-3-yl-2-pyridinyl)sulfanyl]-N-(2,5-dimethylphenyl)butanamide?

The IUPAC name of 2-[(6-amino-3,5-dicyano-4-thiophen-3-yl-2-pyridinyl)sulfanyl]-N-(2,5-dimethylphenyl)butanamide (CID 23743163) is 2-[(6-amino-3,5-dicyano-4-thiophen-3-yl-2-pyridinyl)sulfanyl]-N-(2,5-dimethylphenyl)butanamide.

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

The canonical SMILES for 2-[(6-amino-3,5-dicyano-4-thiophen-3-yl-2-pyridinyl)sulfanyl]-N-(2,5-dimethylphenyl)butanamide is CCC(Sc1nc(N)c(C#N)c(-c2ccsc2)c1C#N)C(=O)Nc1cc(C)ccc1C.

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

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

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

2-[(6-amino-3,5-dicyano-4-thiophen-3-yl-2-pyridinyl)sulfanyl]-N-(2,5-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-3-yl-2-pyridinyl)sulfanyl]-N-(2,5-dimethylphenyl)butanamide is sourced from PubChem (CID 23743163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).