1-(3-chloro-4-methoxyphenyl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

C17H16ClN3O2S3 — CID 24562894

About 1-(3-chloro-4-methoxyphenyl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

1-(3-chloro-4-methoxyphenyl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (PubChem CID 24562894) has the molecular formula C17H16ClN3O2S3 and a molecular weight of 425.99 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-(3-chloro-4-methoxyphenyl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
• PubChem CID: 24562894
• Molecular Formula: C17H16ClN3O2S3
• Molecular Weight: 425.99 g/mol
• Exact Mass: 425.01
• IUPAC Name: 1-(3-chloro-4-methoxyphenyl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
• SMILES: COc1ccc(C(=O)CSc2nnc(NCCc3cccs3)s2)cc1Cl
• InChI: InChI=1S/C17H16ClN3O2S3/c1-23-15-5-4-11(9-13(15)18)14(22)10-25-17-21-20-16(26-17)19-7-6-12-3-2-8-24-12/h2-5,8-9H,6-7,10H2,1H3,(H,19,20)
• InChIKey: BLVQZEGAWXQQEG-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.99
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (CID 24562894) is 1-(3-chloro-4-methoxyphenyl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is COc1ccc(C(=O)CSc2nnc(NCCc3cccs3)s2)cc1Cl.

What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

The InChIKey is BLVQZEGAWXQQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O2S3/c1-23-15-5-4-11(9-13(15)18)14(22)10-25-17-21-20-16(26-17)19-7-6-12-3-2-8-24-12/h2-5,8-9H,6-7,10H2,1H3,(H,19,20).

What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

1-(3-chloro-4-methoxyphenyl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 425.99 g/mol, XLogP of 4.89, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-4-methoxyphenyl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 24562894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).