N-(2-chloro-3-pyridinyl)-2-[[4-ethyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H22ClN5OS2 — CID 19642954

About N-(2-chloro-3-pyridinyl)-2-[[4-ethyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2-chloro-3-pyridinyl)-2-[[4-ethyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19642954) has the molecular formula C23H22ClN5OS2 and a molecular weight of 484.05 g/mol. Its IUPAC name is N-(2-chloro-3-pyridinyl)-2-[[4-ethyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2-chloro-3-pyridinyl)-2-[[4-ethyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 19642954
• Molecular Formula: C23H22ClN5OS2
• Molecular Weight: 484.05 g/mol
• Exact Mass: 483.10
• IUPAC Name: N-(2-chloro-3-pyridinyl)-2-[[4-ethyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: CCn1c(SCC(=O)Nc2cccnc2Cl)nnc1-c1csc(C)c1-c1ccc(C)cc1
• InChI: InChI=1S/C23H22ClN5OS2/c1-4-29-22(17-12-31-15(3)20(17)16-9-7-14(2)8-10-16)27-28-23(29)32-13-19(30)26-18-6-5-11-25-21(18)24/h5-12H,4,13H2,1-3H3,(H,26,30)
• InChIKey: VGKNOGHTVIGXIY-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.05
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-3-pyridinyl)-2-[[4-ethyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(2-chloro-3-pyridinyl)-2-[[4-ethyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19642954) is N-(2-chloro-3-pyridinyl)-2-[[4-ethyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(2-chloro-3-pyridinyl)-2-[[4-ethyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(2-chloro-3-pyridinyl)-2-[[4-ethyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(SCC(=O)Nc2cccnc2Cl)nnc1-c1csc(C)c1-c1ccc(C)cc1.

What is the InChIKey of N-(2-chloro-3-pyridinyl)-2-[[4-ethyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is VGKNOGHTVIGXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5OS2/c1-4-29-22(17-12-31-15(3)20(17)16-9-7-14(2)8-10-16)27-28-23(29)32-13-19(30)26-18-6-5-11-25-21(18)24/h5-12H,4,13H2,1-3H3,(H,26,30).

What are the key properties of N-(2-chloro-3-pyridinyl)-2-[[4-ethyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-(2-chloro-3-pyridinyl)-2-[[4-ethyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 484.05 g/mol, XLogP of 6.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-3-pyridinyl)-2-[[4-ethyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19642954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).