2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3-methyl-1-benzothiophen-2-yl)ethanone

C18H15N3O2S3 — CID 9380568

About 2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3-methyl-1-benzothiophen-2-yl)ethanone

2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3-methyl-1-benzothiophen-2-yl)ethanone (PubChem CID 9380568) has the molecular formula C18H15N3O2S3 and a molecular weight of 401.54 g/mol. Its IUPAC name is 2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3-methyl-1-benzothiophen-2-yl)ethanone.

Molecular Properties

• Compound Name: 2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3-methyl-1-benzothiophen-2-yl)ethanone
• PubChem CID: 9380568
• Molecular Formula: C18H15N3O2S3
• Molecular Weight: 401.54 g/mol
• Exact Mass: 401.03
• IUPAC Name: 2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3-methyl-1-benzothiophen-2-yl)ethanone
• SMILES: Cc1c(C(=O)CSc2nnc(NCc3ccco3)s2)sc2ccccc12
• InChI: InChI=1S/C18H15N3O2S3/c1-11-13-6-2-3-7-15(13)25-16(11)14(22)10-24-18-21-20-17(26-18)19-9-12-5-4-8-23-12/h2-8H,9-10H2,1H3,(H,19,20)
• InChIKey: DYFASLJJNQVXSP-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 68.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.54
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3-methyl-1-benzothiophen-2-yl)ethanone?

The IUPAC name of 2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3-methyl-1-benzothiophen-2-yl)ethanone (CID 9380568) is 2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3-methyl-1-benzothiophen-2-yl)ethanone.

What is the SMILES notation for 2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3-methyl-1-benzothiophen-2-yl)ethanone?

The canonical SMILES for 2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3-methyl-1-benzothiophen-2-yl)ethanone is Cc1c(C(=O)CSc2nnc(NCc3ccco3)s2)sc2ccccc12.

What is the InChIKey of 2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3-methyl-1-benzothiophen-2-yl)ethanone?

The InChIKey is DYFASLJJNQVXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2S3/c1-11-13-6-2-3-7-15(13)25-16(11)14(22)10-24-18-21-20-17(26-18)19-9-12-5-4-8-23-12/h2-8H,9-10H2,1H3,(H,19,20).

What are the key properties of 2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3-methyl-1-benzothiophen-2-yl)ethanone?

2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3-methyl-1-benzothiophen-2-yl)ethanone has a molecular weight of 401.54 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3-methyl-1-benzothiophen-2-yl)ethanone is sourced from PubChem (CID 9380568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).