N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

C18H16FN5O2S4 — CID 4155704

About N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 4155704) has the molecular formula C18H16FN5O2S4 and a molecular weight of 481.63 g/mol. Its IUPAC name is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
• PubChem CID: 4155704
• Molecular Formula: C18H16FN5O2S4
• Molecular Weight: 481.63 g/mol
• Exact Mass: 481.02
• IUPAC Name: N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
• SMILES: CCSc1nnc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(F)cc2)SCC3)s1
• InChI: InChI=1S/C18H16FN5O2S4/c1-2-27-18-23-22-16(30-18)21-13(25)9-29-17-20-12-7-8-28-14(12)15(26)24(17)11-5-3-10(19)4-6-11/h3-6H,2,7-9H2,1H3,(H,21,22,25)
• InChIKey: JLODKBFWCXCLJO-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 89.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.63
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?

The IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 4155704) is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is CCSc1nnc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(F)cc2)SCC3)s1.

What is the InChIKey of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?

The InChIKey is JLODKBFWCXCLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN5O2S4/c1-2-27-18-23-22-16(30-18)21-13(25)9-29-17-20-12-7-8-28-14(12)15(26)24(17)11-5-3-10(19)4-6-11/h3-6H,2,7-9H2,1H3,(H,21,22,25).

What are the key properties of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 481.63 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 4155704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).