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

C25H26ClN3O4S — CID 58762744

IUPAC2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(3H-imidazo[4,5-c]pyridin-2-ylsulfanyl)-3H-pyran-6-one
SMILESCOc1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3nc4ccncc4[nH]3)C(=O)O2)cc1Cl
InChIInChI=1S/C25H26ClN3O4S/c1-32-21-7-6-15(12-17(21)26)8-10-25(16-4-2-3-5-16)13-20(30)22(23(31)33-25)34-24-28-18-9-11-27-14-19(18)29-24/h6-7,9,11-12,14,16,30H,2-5,8,10,13H2,1H3,(H,28,29)
InChIKeyQQLOWTRUFDWBMJ-UHFFFAOYSA-N
MW500.02 g/mol
LogP5.99
Rot. Bonds7

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

2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(3H-imidazo[4,5-c]pyridin-2-ylsulfanyl)-3H-pyran-6-one (PubChem CID 58762744) has the molecular formula C25H26ClN3O4S and a molecular weight of 500.02 g/mol. Its IUPAC name is 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(3H-imidazo[4,5-c]pyridin-2-ylsulfanyl)-3H-pyran-6-one.

Molecular Properties

Compound Name2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(3H-imidazo[4,5-c]pyridin-2-ylsulfanyl)-3H-pyran-6-one
PubChem CID58762744
Molecular FormulaC25H26ClN3O4S
Molecular Weight500.02 g/mol
Exact Mass499.13
IUPAC Name2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(3H-imidazo[4,5-c]pyridin-2-ylsulfanyl)-3H-pyran-6-one
SMILESCOc1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3nc4ccncc4[nH]3)C(=O)O2)cc1Cl
InChIInChI=1S/C25H26ClN3O4S/c1-32-21-7-6-15(12-17(21)26)8-10-25(16-4-2-3-5-16)13-20(30)22(23(31)33-25)34-24-28-18-9-11-27-14-19(18)29-24/h6-7,9,11-12,14,16,30H,2-5,8,10,13H2,1H3,(H,28,29)
InChIKeyQQLOWTRUFDWBMJ-UHFFFAOYSA-N
XLogP5.99
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.02
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-(3H-imidazo[4,5-c]pyridin-2-ylsulfanyl)-3H-pyran-6-one?
The IUPAC name of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(3H-imidazo[4,5-c]pyridin-2-ylsulfanyl)-3H-pyran-6-one (CID 58762744) is 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(3H-imidazo[4,5-c]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-(3H-imidazo[4,5-c]pyridin-2-ylsulfanyl)-3H-pyran-6-one?
The canonical SMILES for 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(3H-imidazo[4,5-c]pyridin-2-ylsulfanyl)-3H-pyran-6-one is COc1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3nc4ccncc4[nH]3)C(=O)O2)cc1Cl.
What is the InChIKey of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(3H-imidazo[4,5-c]pyridin-2-ylsulfanyl)-3H-pyran-6-one?
The InChIKey is QQLOWTRUFDWBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O4S/c1-32-21-7-6-15(12-17(21)26)8-10-25(16-4-2-3-5-16)13-20(30)22(23(31)33-25)34-24-28-18-9-11-27-14-19(18)29-24/h6-7,9,11-12,14,16,30H,2-5,8,10,13H2,1H3,(H,28,29).
What are the key properties of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(3H-imidazo[4,5-c]pyridin-2-ylsulfanyl)-3H-pyran-6-one?
2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(3H-imidazo[4,5-c]pyridin-2-ylsulfanyl)-3H-pyran-6-one has a molecular weight of 500.02 g/mol, XLogP of 5.99, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(3H-imidazo[4,5-c]pyridin-2-ylsulfanyl)-3H-pyran-6-one is sourced from PubChem (CID 58762744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).