[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate

C22H16ClN3O3S2 — CID 16510601

About [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate

[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate (PubChem CID 16510601) has the molecular formula C22H16ClN3O3S2 and a molecular weight of 469.98 g/mol. Its IUPAC name is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate.

Molecular Properties

• Compound Name: [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
• PubChem CID: 16510601
• Molecular Formula: C22H16ClN3O3S2
• Molecular Weight: 469.98 g/mol
• Exact Mass: 469.03
• IUPAC Name: [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
• SMILES: O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)OCC(=O)c1ccc(Cl)s1
• InChI: InChI=1S/C22H16ClN3O3S2/c23-19-12-11-18(31-19)17(27)13-29-20(28)14-30-22-25-24-21(15-7-3-1-4-8-15)26(22)16-9-5-2-6-10-16/h1-12H,13-14H2
• InChIKey: QWUMAWNBBWVUNZ-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 74.08 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.98
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate?

The IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate (CID 16510601) is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate.

What is the SMILES notation for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate?

The canonical SMILES for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate is O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)OCC(=O)c1ccc(Cl)s1.

What is the InChIKey of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate?

The InChIKey is QWUMAWNBBWVUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O3S2/c23-19-12-11-18(31-19)17(27)13-29-20(28)14-30-22-25-24-21(15-7-3-1-4-8-15)26(22)16-9-5-2-6-10-16/h1-12H,13-14H2.

What are the key properties of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate?

[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate has a molecular weight of 469.98 g/mol, XLogP of 5.17, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 16510601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).