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

C22H25ClN2O4S — CID 58762503

IUPAC2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1H-imidazol-2-ylsulfanyl)-3H-pyran-6-one
SMILESCOc1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3ncc[nH]3)C(=O)O2)cc1Cl
InChIInChI=1S/C22H25ClN2O4S/c1-28-18-7-6-14(12-16(18)23)8-9-22(15-4-2-3-5-15)13-17(26)19(20(27)29-22)30-21-24-10-11-25-21/h6-7,10-12,15,26H,2-5,8-9,13H2,1H3,(H,24,25)
InChIKeyVPPQLPLZZHSCHY-UHFFFAOYSA-N
MW448.97 g/mol
LogP5.44
Rot. Bonds7

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

2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1H-imidazol-2-ylsulfanyl)-3H-pyran-6-one (PubChem CID 58762503) has the molecular formula C22H25ClN2O4S and a molecular weight of 448.97 g/mol. Its IUPAC name is 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1H-imidazol-2-ylsulfanyl)-3H-pyran-6-one.

Molecular Properties

Compound Name2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1H-imidazol-2-ylsulfanyl)-3H-pyran-6-one
PubChem CID58762503
Molecular FormulaC22H25ClN2O4S
Molecular Weight448.97 g/mol
Exact Mass448.12
IUPAC Name2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1H-imidazol-2-ylsulfanyl)-3H-pyran-6-one
SMILESCOc1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3ncc[nH]3)C(=O)O2)cc1Cl
InChIInChI=1S/C22H25ClN2O4S/c1-28-18-7-6-14(12-16(18)23)8-9-22(15-4-2-3-5-15)13-17(26)19(20(27)29-22)30-21-24-10-11-25-21/h6-7,10-12,15,26H,2-5,8-9,13H2,1H3,(H,24,25)
InChIKeyVPPQLPLZZHSCHY-UHFFFAOYSA-N
XLogP5.44
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.97
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-(1H-imidazol-2-ylsulfanyl)-3H-pyran-6-one?
The IUPAC name of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1H-imidazol-2-ylsulfanyl)-3H-pyran-6-one (CID 58762503) is 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1H-imidazol-2-ylsulfanyl)-3H-pyran-6-one.
What is the SMILES notation for 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1H-imidazol-2-ylsulfanyl)-3H-pyran-6-one?
The canonical SMILES for 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1H-imidazol-2-ylsulfanyl)-3H-pyran-6-one is COc1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3ncc[nH]3)C(=O)O2)cc1Cl.
What is the InChIKey of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1H-imidazol-2-ylsulfanyl)-3H-pyran-6-one?
The InChIKey is VPPQLPLZZHSCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O4S/c1-28-18-7-6-14(12-16(18)23)8-9-22(15-4-2-3-5-15)13-17(26)19(20(27)29-22)30-21-24-10-11-25-21/h6-7,10-12,15,26H,2-5,8-9,13H2,1H3,(H,24,25).
What are the key properties of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1H-imidazol-2-ylsulfanyl)-3H-pyran-6-one?
2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1H-imidazol-2-ylsulfanyl)-3H-pyran-6-one has a molecular weight of 448.97 g/mol, XLogP of 5.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1H-imidazol-2-ylsulfanyl)-3H-pyran-6-one is sourced from PubChem (CID 58762503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).