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

C18H17N5O2S4 — CID 2155109

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

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 2155109) has the molecular formula C18H17N5O2S4 and a molecular weight of 463.64 g/mol. Its IUPAC name is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-3-phenyl-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-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
• PubChem CID: 2155109
• Molecular Formula: C18H17N5O2S4
• Molecular Weight: 463.64 g/mol
• Exact Mass: 463.03
• IUPAC Name: N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
• SMILES: CCSc1nnc(NC(=O)CSc2nc3c(c(=O)n2-c2ccccc2)SCC3)s1
• InChI: InChI=1S/C18H17N5O2S4/c1-2-26-18-22-21-16(29-18)20-13(24)10-28-17-19-12-8-9-27-14(12)15(25)23(17)11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,20,21,24)
• InChIKey: RCIMXESZMOBKHU-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 89.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.64
LogP ≤ 5	3.58
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-[(4-oxo-3-phenyl-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-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 2155109) is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-3-phenyl-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-[(4-oxo-3-phenyl-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-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide is CCSc1nnc(NC(=O)CSc2nc3c(c(=O)n2-c2ccccc2)SCC3)s1.

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

The InChIKey is RCIMXESZMOBKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2S4/c1-2-26-18-22-21-16(29-18)20-13(24)10-28-17-19-12-8-9-27-14(12)15(25)23(17)11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,20,21,24).

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

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 463.64 g/mol, XLogP of 3.58, 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-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 2155109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).