2-cyclopentyl-5-[(5,7-dimethyl-1,3a-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-4-hydroxy-2-[2-(4-phenylmethoxyphenyl)ethyl]-3H-pyran-6-one

C32H36N4O4S — CID 54718869

IUPAC2-cyclopentyl-5-[(5,7-dimethyl-1,3a-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-4-hydroxy-2-[2-(4-phenylmethoxyphenyl)ethyl]-3H-pyran-6-one
SMILESCC1=CC(C)=NC2N=C(SC3=C(O)CC(CCc4ccc(OCc5ccccc5)cc4)(C4CCCC4)OC3=O)NN12
InChIInChI=1S/C32H36N4O4S/c1-21-18-22(2)36-30(33-21)34-31(35-36)41-28-27(37)19-32(40-29(28)38,25-10-6-7-11-25)17-16-23-12-14-26(15-13-23)39-20-24-8-4-3-5-9-24/h3-5,8-9,12-15,18,25,30,37H,6-7,10-11,16-17,19-20H2,1-2H3,(H,34,35)
InChIKeyWXJALCJTTLCZJT-UHFFFAOYSA-N
MW572.73 g/mol
LogP6.41
Rot. Bonds8

About 2-cyclopentyl-5-[(5,7-dimethyl-1,3a-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-4-hydroxy-2-[2-(4-phenylmethoxyphenyl)ethyl]-3H-pyran-6-one

2-cyclopentyl-5-[(5,7-dimethyl-1,3a-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-4-hydroxy-2-[2-(4-phenylmethoxyphenyl)ethyl]-3H-pyran-6-one (PubChem CID 54718869) has the molecular formula C32H36N4O4S and a molecular weight of 572.73 g/mol. Its IUPAC name is 2-cyclopentyl-5-[(5,7-dimethyl-1,3a-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-4-hydroxy-2-[2-(4-phenylmethoxyphenyl)ethyl]-3H-pyran-6-one.

Molecular Properties

Compound Name2-cyclopentyl-5-[(5,7-dimethyl-1,3a-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-4-hydroxy-2-[2-(4-phenylmethoxyphenyl)ethyl]-3H-pyran-6-one
PubChem CID54718869
Molecular FormulaC32H36N4O4S
Molecular Weight572.73 g/mol
Exact Mass572.25
IUPAC Name2-cyclopentyl-5-[(5,7-dimethyl-1,3a-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-4-hydroxy-2-[2-(4-phenylmethoxyphenyl)ethyl]-3H-pyran-6-one
SMILESCC1=CC(C)=NC2N=C(SC3=C(O)CC(CCc4ccc(OCc5ccccc5)cc4)(C4CCCC4)OC3=O)NN12
InChIInChI=1S/C32H36N4O4S/c1-21-18-22(2)36-30(33-21)34-31(35-36)41-28-27(37)19-32(40-29(28)38,25-10-6-7-11-25)17-16-23-12-14-26(15-13-23)39-20-24-8-4-3-5-9-24/h3-5,8-9,12-15,18,25,30,37H,6-7,10-11,16-17,19-20H2,1-2H3,(H,34,35)
InChIKeyWXJALCJTTLCZJT-UHFFFAOYSA-N
XLogP6.41
TPSA95.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.73
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-cyclopentyl-5-[(5,7-dimethyl-1,3a-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-4-hydroxy-2-[2-(4-phenylmethoxyphenyl)ethyl]-3H-pyran-6-one with MolForge

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Related Compounds

6-Cyclopentyl-3-[(5,7-dimethyl-1,3a-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-6-[2-(4-phenylmethoxyphenyl)ethyl]oxane-2,4-dione
CID 91462054

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-5-[(5,7-dimethyl-1,3a-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-4-hydroxy-2-[2-(4-phenylmethoxyphenyl)ethyl]-3H-pyran-6-one?
The IUPAC name of 2-cyclopentyl-5-[(5,7-dimethyl-1,3a-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-4-hydroxy-2-[2-(4-phenylmethoxyphenyl)ethyl]-3H-pyran-6-one (CID 54718869) is 2-cyclopentyl-5-[(5,7-dimethyl-1,3a-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-4-hydroxy-2-[2-(4-phenylmethoxyphenyl)ethyl]-3H-pyran-6-one.
What is the SMILES notation for 2-cyclopentyl-5-[(5,7-dimethyl-1,3a-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-4-hydroxy-2-[2-(4-phenylmethoxyphenyl)ethyl]-3H-pyran-6-one?
The canonical SMILES for 2-cyclopentyl-5-[(5,7-dimethyl-1,3a-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-4-hydroxy-2-[2-(4-phenylmethoxyphenyl)ethyl]-3H-pyran-6-one is CC1=CC(C)=NC2N=C(SC3=C(O)CC(CCc4ccc(OCc5ccccc5)cc4)(C4CCCC4)OC3=O)NN12.
What is the InChIKey of 2-cyclopentyl-5-[(5,7-dimethyl-1,3a-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-4-hydroxy-2-[2-(4-phenylmethoxyphenyl)ethyl]-3H-pyran-6-one?
The InChIKey is WXJALCJTTLCZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O4S/c1-21-18-22(2)36-30(33-21)34-31(35-36)41-28-27(37)19-32(40-29(28)38,25-10-6-7-11-25)17-16-23-12-14-26(15-13-23)39-20-24-8-4-3-5-9-24/h3-5,8-9,12-15,18,25,30,37H,6-7,10-11,16-17,19-20H2,1-2H3,(H,34,35).
What are the key properties of 2-cyclopentyl-5-[(5,7-dimethyl-1,3a-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-4-hydroxy-2-[2-(4-phenylmethoxyphenyl)ethyl]-3H-pyran-6-one?
2-cyclopentyl-5-[(5,7-dimethyl-1,3a-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-4-hydroxy-2-[2-(4-phenylmethoxyphenyl)ethyl]-3H-pyran-6-one has a molecular weight of 572.73 g/mol, XLogP of 6.41, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-5-[(5,7-dimethyl-1,3a-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-4-hydroxy-2-[2-(4-phenylmethoxyphenyl)ethyl]-3H-pyran-6-one is sourced from PubChem (CID 54718869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).