2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3H-pyran-6-one

C26H29ClN4O5S — CID 58762242

IUPAC2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3H-pyran-6-one
SMILESCOc1cc(OC)c(CCC2(C3CCCC3)CC(O)=C(Sc3nc4ncc(C)cn4n3)C(=O)O2)cc1Cl
InChIInChI=1S/C26H29ClN4O5S/c1-15-13-28-24-29-25(30-31(24)14-15)37-22-19(32)12-26(36-23(22)33,17-6-4-5-7-17)9-8-16-10-18(27)21(35-3)11-20(16)34-2/h10-11,13-14,17,32H,4-9,12H2,1-3H3
InChIKeyXKNMWKDFJMXYGV-UHFFFAOYSA-N
MW545.06 g/mol
LogP5.47
Rot. Bonds8

About 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3H-pyran-6-one

2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3H-pyran-6-one (PubChem CID 58762242) has the molecular formula C26H29ClN4O5S and a molecular weight of 545.06 g/mol. Its IUPAC name is 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3H-pyran-6-one.

Molecular Properties

Compound Name2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3H-pyran-6-one
PubChem CID58762242
Molecular FormulaC26H29ClN4O5S
Molecular Weight545.06 g/mol
Exact Mass544.15
IUPAC Name2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3H-pyran-6-one
SMILESCOc1cc(OC)c(CCC2(C3CCCC3)CC(O)=C(Sc3nc4ncc(C)cn4n3)C(=O)O2)cc1Cl
InChIInChI=1S/C26H29ClN4O5S/c1-15-13-28-24-29-25(30-31(24)14-15)37-22-19(32)12-26(36-23(22)33,17-6-4-5-7-17)9-8-16-10-18(27)21(35-3)11-20(16)34-2/h10-11,13-14,17,32H,4-9,12H2,1-3H3
InChIKeyXKNMWKDFJMXYGV-UHFFFAOYSA-N
XLogP5.47
TPSA108.07 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.06
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3H-pyran-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3H-pyran-6-one?
The IUPAC name of 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3H-pyran-6-one (CID 58762242) is 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3H-pyran-6-one.
What is the SMILES notation for 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3H-pyran-6-one?
The canonical SMILES for 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3H-pyran-6-one is COc1cc(OC)c(CCC2(C3CCCC3)CC(O)=C(Sc3nc4ncc(C)cn4n3)C(=O)O2)cc1Cl.
What is the InChIKey of 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3H-pyran-6-one?
The InChIKey is XKNMWKDFJMXYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O5S/c1-15-13-28-24-29-25(30-31(24)14-15)37-22-19(32)12-26(36-23(22)33,17-6-4-5-7-17)9-8-16-10-18(27)21(35-3)11-20(16)34-2/h10-11,13-14,17,32H,4-9,12H2,1-3H3.
What are the key properties of 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3H-pyran-6-one?
2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3H-pyran-6-one has a molecular weight of 545.06 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3H-pyran-6-one is sourced from PubChem (CID 58762242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).