5-but-2-ynylsulfanyl-6-(2-methoxyphenyl)-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one

C24H21N3O2S3 — CID 155977492

About 5-but-2-ynylsulfanyl-6-(2-methoxyphenyl)-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one

5-but-2-ynylsulfanyl-6-(2-methoxyphenyl)-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 155977492) has the molecular formula C24H21N3O2S3 and a molecular weight of 479.65 g/mol. Its IUPAC name is 5-but-2-ynylsulfanyl-6-(2-methoxyphenyl)-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-but-2-ynylsulfanyl-6-(2-methoxyphenyl)-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 155977492
• Molecular Formula: C24H21N3O2S3
• Molecular Weight: 479.65 g/mol
• Exact Mass: 479.08
• IUPAC Name: 5-but-2-ynylsulfanyl-6-(2-methoxyphenyl)-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
• SMILES: CC#CCSc1nc2c(sc(=S)n2CCc2ccccc2)c(=O)n1-c1ccccc1OC
• InChI: InChI=1S/C24H21N3O2S3/c1-3-4-16-31-23-25-21-20(22(28)27(23)18-12-8-9-13-19(18)29-2)32-24(30)26(21)15-14-17-10-6-5-7-11-17/h5-13H,14-16H2,1-2H3
• InChIKey: JLKFVYQGESZVSW-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 49.05 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.65
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-but-2-ynylsulfanyl-6-(2-methoxyphenyl)-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of 5-but-2-ynylsulfanyl-6-(2-methoxyphenyl)-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 155977492) is 5-but-2-ynylsulfanyl-6-(2-methoxyphenyl)-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

What is the SMILES notation for 5-but-2-ynylsulfanyl-6-(2-methoxyphenyl)-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?

The canonical SMILES for 5-but-2-ynylsulfanyl-6-(2-methoxyphenyl)-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is CC#CCSc1nc2c(sc(=S)n2CCc2ccccc2)c(=O)n1-c1ccccc1OC.

What is the InChIKey of 5-but-2-ynylsulfanyl-6-(2-methoxyphenyl)-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?

The InChIKey is JLKFVYQGESZVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O2S3/c1-3-4-16-31-23-25-21-20(22(28)27(23)18-12-8-9-13-19(18)29-2)32-24(30)26(21)15-14-17-10-6-5-7-11-17/h5-13H,14-16H2,1-2H3.

What are the key properties of 5-but-2-ynylsulfanyl-6-(2-methoxyphenyl)-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?

5-but-2-ynylsulfanyl-6-(2-methoxyphenyl)-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 479.65 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-but-2-ynylsulfanyl-6-(2-methoxyphenyl)-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 155977492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).