2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)-3H-pyran-6-one

C25H25ClN2O4S2 — CID 68866364

IUPAC2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)-3H-pyran-6-one
SMILESCOc1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3nc4cccnc4s3)C(=O)O2)cc1Cl
InChIInChI=1S/C25H25ClN2O4S2/c1-31-20-9-8-15(13-17(20)26)10-11-25(16-5-2-3-6-16)14-19(29)21(23(30)32-25)33-24-28-18-7-4-12-27-22(18)34-24/h4,7-9,12-13,16,29H,2-3,5-6,10-11,14H2,1H3
InChIKeyRLBQXNHSIWCTKZ-UHFFFAOYSA-N
MW517.07 g/mol
LogP6.72
Rot. Bonds7

About 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)-3H-pyran-6-one

2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)-3H-pyran-6-one (PubChem CID 68866364) has the molecular formula C25H25ClN2O4S2 and a molecular weight of 517.07 g/mol. Its IUPAC name is 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)-3H-pyran-6-one.

Molecular Properties

Compound Name2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)-3H-pyran-6-one
PubChem CID68866364
Molecular FormulaC25H25ClN2O4S2
Molecular Weight517.07 g/mol
Exact Mass516.09
IUPAC Name2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)-3H-pyran-6-one
SMILESCOc1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3nc4cccnc4s3)C(=O)O2)cc1Cl
InChIInChI=1S/C25H25ClN2O4S2/c1-31-20-9-8-15(13-17(20)26)10-11-25(16-5-2-3-6-16)14-19(29)21(23(30)32-25)33-24-28-18-7-4-12-27-22(18)34-24/h4,7-9,12-13,16,29H,2-3,5-6,10-11,14H2,1H3
InChIKeyRLBQXNHSIWCTKZ-UHFFFAOYSA-N
XLogP6.72
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.07
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)-3H-pyran-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)-3H-pyran-6-one?
The IUPAC name of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)-3H-pyran-6-one (CID 68866364) is 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)-3H-pyran-6-one.
What is the SMILES notation for 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)-3H-pyran-6-one?
The canonical SMILES for 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)-3H-pyran-6-one is COc1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3nc4cccnc4s3)C(=O)O2)cc1Cl.
What is the InChIKey of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)-3H-pyran-6-one?
The InChIKey is RLBQXNHSIWCTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O4S2/c1-31-20-9-8-15(13-17(20)26)10-11-25(16-5-2-3-6-16)14-19(29)21(23(30)32-25)33-24-28-18-7-4-12-27-22(18)34-24/h4,7-9,12-13,16,29H,2-3,5-6,10-11,14H2,1H3.
What are the key properties of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)-3H-pyran-6-one?
2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)-3H-pyran-6-one has a molecular weight of 517.07 g/mol, XLogP of 6.72, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)-3H-pyran-6-one is sourced from PubChem (CID 68866364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).