6-[2-(3-chloro-4-propan-2-yloxyphenyl)ethyl]-6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxane-2,4-dione

C28H33ClN4O4S — CID 91474971

About 6-[2-(3-chloro-4-propan-2-yloxyphenyl)ethyl]-6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxane-2,4-dione

6-[2-(3-chloro-4-propan-2-yloxyphenyl)ethyl]-6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxane-2,4-dione (PubChem CID 91474971) has the molecular formula C28H33ClN4O4S and a molecular weight of 557.12 g/mol. Its IUPAC name is 6-[2-(3-chloro-4-propan-2-yloxyphenyl)ethyl]-6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxane-2,4-dione.

Molecular Properties

• Compound Name: 6-[2-(3-chloro-4-propan-2-yloxyphenyl)ethyl]-6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxane-2,4-dione
• PubChem CID: 91474971
• Molecular Formula: C28H33ClN4O4S
• Molecular Weight: 557.12 g/mol
• Exact Mass: 556.19
• IUPAC Name: 6-[2-(3-chloro-4-propan-2-yloxyphenyl)ethyl]-6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxane-2,4-dione
• SMILES: Cc1cc(C)n2nc(SC3C(=O)CC(CCc4ccc(OC(C)C)c(Cl)c4)(C4CCCC4)OC3=O)nc2n1
• InChI: InChI=1S/C28H33ClN4O4S/c1-16(2)36-23-10-9-19(14-21(23)29)11-12-28(20-7-5-6-8-20)15-22(34)24(25(35)37-28)38-27-31-26-30-17(3)13-18(4)33(26)32-27/h9-10,13-14,16,20,24H,5-8,11-12,15H2,1-4H3
• InChIKey: IOLYSTFDQBHFJT-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 95.68 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.12
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-chloro-4-propan-2-yloxyphenyl)ethyl]-6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxane-2,4-dione?

The IUPAC name of 6-[2-(3-chloro-4-propan-2-yloxyphenyl)ethyl]-6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxane-2,4-dione (CID 91474971) is 6-[2-(3-chloro-4-propan-2-yloxyphenyl)ethyl]-6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxane-2,4-dione.

What is the SMILES notation for 6-[2-(3-chloro-4-propan-2-yloxyphenyl)ethyl]-6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxane-2,4-dione?

The canonical SMILES for 6-[2-(3-chloro-4-propan-2-yloxyphenyl)ethyl]-6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxane-2,4-dione is Cc1cc(C)n2nc(SC3C(=O)CC(CCc4ccc(OC(C)C)c(Cl)c4)(C4CCCC4)OC3=O)nc2n1.

What is the InChIKey of 6-[2-(3-chloro-4-propan-2-yloxyphenyl)ethyl]-6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxane-2,4-dione?

The InChIKey is IOLYSTFDQBHFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN4O4S/c1-16(2)36-23-10-9-19(14-21(23)29)11-12-28(20-7-5-6-8-20)15-22(34)24(25(35)37-28)38-27-31-26-30-17(3)13-18(4)33(26)32-27/h9-10,13-14,16,20,24H,5-8,11-12,15H2,1-4H3.

What are the key properties of 6-[2-(3-chloro-4-propan-2-yloxyphenyl)ethyl]-6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxane-2,4-dione?

6-[2-(3-chloro-4-propan-2-yloxyphenyl)ethyl]-6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxane-2,4-dione has a molecular weight of 557.12 g/mol, XLogP of 5.72, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(3-chloro-4-propan-2-yloxyphenyl)ethyl]-6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxane-2,4-dione is sourced from PubChem (CID 91474971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).