N-cyclohexyl-2-[[6-(2-methoxyphenyl)-7-oxo-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide

C28H30N4O3S3 — CID 23904957

About N-cyclohexyl-2-[[6-(2-methoxyphenyl)-7-oxo-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide

N-cyclohexyl-2-[[6-(2-methoxyphenyl)-7-oxo-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide (PubChem CID 23904957) has the molecular formula C28H30N4O3S3 and a molecular weight of 566.77 g/mol. Its IUPAC name is N-cyclohexyl-2-[[6-(2-methoxyphenyl)-7-oxo-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-cyclohexyl-2-[[6-(2-methoxyphenyl)-7-oxo-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
• PubChem CID: 23904957
• Molecular Formula: C28H30N4O3S3
• Molecular Weight: 566.77 g/mol
• Exact Mass: 566.15
• IUPAC Name: N-cyclohexyl-2-[[6-(2-methoxyphenyl)-7-oxo-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
• SMILES: COc1ccccc1-n1c(SCC(=O)NC2CCCCC2)nc2c(sc(=S)n2CCc2ccccc2)c1=O
• InChI: InChI=1S/C28H30N4O3S3/c1-35-22-15-9-8-14-21(22)32-26(34)24-25(31(28(36)38-24)17-16-19-10-4-2-5-11-19)30-27(32)37-18-23(33)29-20-12-6-3-7-13-20/h2,4-5,8-11,14-15,20H,3,6-7,12-13,16-18H2,1H3,(H,29,33)
• InChIKey: BOXYBEMXGGCVOY-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 78.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.77
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[6-(2-methoxyphenyl)-7-oxo-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide?

The IUPAC name of N-cyclohexyl-2-[[6-(2-methoxyphenyl)-7-oxo-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide (CID 23904957) is N-cyclohexyl-2-[[6-(2-methoxyphenyl)-7-oxo-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide.

What is the SMILES notation for N-cyclohexyl-2-[[6-(2-methoxyphenyl)-7-oxo-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide?

The canonical SMILES for N-cyclohexyl-2-[[6-(2-methoxyphenyl)-7-oxo-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide is COc1ccccc1-n1c(SCC(=O)NC2CCCCC2)nc2c(sc(=S)n2CCc2ccccc2)c1=O.

What is the InChIKey of N-cyclohexyl-2-[[6-(2-methoxyphenyl)-7-oxo-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide?

The InChIKey is BOXYBEMXGGCVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3S3/c1-35-22-15-9-8-14-21(22)32-26(34)24-25(31(28(36)38-24)17-16-19-10-4-2-5-11-19)30-27(32)37-18-23(33)29-20-12-6-3-7-13-20/h2,4-5,8-11,14-15,20H,3,6-7,12-13,16-18H2,1H3,(H,29,33).

What are the key properties of N-cyclohexyl-2-[[6-(2-methoxyphenyl)-7-oxo-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide?

N-cyclohexyl-2-[[6-(2-methoxyphenyl)-7-oxo-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide has a molecular weight of 566.77 g/mol, XLogP of 5.77, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-2-[[6-(2-methoxyphenyl)-7-oxo-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide is sourced from PubChem (CID 23904957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).