7-[[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C28H31ClN2O6S — CID 58762384

IUPAC7-[[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCOc1cc(OC)c(CCC2(C3CCCC3)CC(O)=C(Cc3cc(=O)n4c(C)csc4n3)C(=O)O2)cc1Cl
InChIInChI=1S/C28H31ClN2O6S/c1-16-15-38-27-30-19(12-25(33)31(16)27)11-20-22(32)14-28(37-26(20)34,18-6-4-5-7-18)9-8-17-10-21(29)24(36-3)13-23(17)35-2/h10,12-13,15,18,32H,4-9,11,14H2,1-3H3
InChIKeyCAZMNUKVMHMZAD-UHFFFAOYSA-N
MW559.08 g/mol
LogP5.60
Rot. Bonds8

About 7-[[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 58762384) has the molecular formula C28H31ClN2O6S and a molecular weight of 559.08 g/mol. Its IUPAC name is 7-[[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID58762384
Molecular FormulaC28H31ClN2O6S
Molecular Weight559.08 g/mol
Exact Mass558.16
IUPAC Name7-[[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCOc1cc(OC)c(CCC2(C3CCCC3)CC(O)=C(Cc3cc(=O)n4c(C)csc4n3)C(=O)O2)cc1Cl
InChIInChI=1S/C28H31ClN2O6S/c1-16-15-38-27-30-19(12-25(33)31(16)27)11-20-22(32)14-28(37-26(20)34,18-6-4-5-7-18)9-8-17-10-21(29)24(36-3)13-23(17)35-2/h10,12-13,15,18,32H,4-9,11,14H2,1-3H3
InChIKeyCAZMNUKVMHMZAD-UHFFFAOYSA-N
XLogP5.60
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.08
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 7-[[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 58762384) is 7-[[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is COc1cc(OC)c(CCC2(C3CCCC3)CC(O)=C(Cc3cc(=O)n4c(C)csc4n3)C(=O)O2)cc1Cl.
What is the InChIKey of 7-[[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is CAZMNUKVMHMZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN2O6S/c1-16-15-38-27-30-19(12-25(33)31(16)27)11-20-22(32)14-28(37-26(20)34,18-6-4-5-7-18)9-8-17-10-21(29)24(36-3)13-23(17)35-2/h10,12-13,15,18,32H,4-9,11,14H2,1-3H3.
What are the key properties of 7-[[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 559.08 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 58762384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).