2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1-methylimidazol-2-yl)sulfanyl-3H-pyran-6-one

C23H27ClN2O4S — CID 54717620

IUPAC2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1-methylimidazol-2-yl)sulfanyl-3H-pyran-6-one
SMILESCOc1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3nccn3C)C(=O)O2)cc1Cl
InChIInChI=1S/C23H27ClN2O4S/c1-26-12-11-25-22(26)31-20-18(27)14-23(30-21(20)28,16-5-3-4-6-16)10-9-15-7-8-19(29-2)17(24)13-15/h7-8,11-13,16,27H,3-6,9-10,14H2,1-2H3
InChIKeyXKQYGWXCWVXQMB-UHFFFAOYSA-N
MW463.00 g/mol
LogP5.45
Rot. Bonds7

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

2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1-methylimidazol-2-yl)sulfanyl-3H-pyran-6-one (PubChem CID 54717620) has the molecular formula C23H27ClN2O4S and a molecular weight of 463.00 g/mol. Its IUPAC name is 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1-methylimidazol-2-yl)sulfanyl-3H-pyran-6-one.

Molecular Properties

Compound Name2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1-methylimidazol-2-yl)sulfanyl-3H-pyran-6-one
PubChem CID54717620
Molecular FormulaC23H27ClN2O4S
Molecular Weight463.00 g/mol
Exact Mass462.14
IUPAC Name2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1-methylimidazol-2-yl)sulfanyl-3H-pyran-6-one
SMILESCOc1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3nccn3C)C(=O)O2)cc1Cl
InChIInChI=1S/C23H27ClN2O4S/c1-26-12-11-25-22(26)31-20-18(27)14-23(30-21(20)28,16-5-3-4-6-16)10-9-15-7-8-19(29-2)17(24)13-15/h7-8,11-13,16,27H,3-6,9-10,14H2,1-2H3
InChIKeyXKQYGWXCWVXQMB-UHFFFAOYSA-N
XLogP5.45
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.00
LogP ≤ 55.45
H-Bond Donors ≤ 51
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-(1-methylimidazol-2-yl)sulfanyl-3H-pyran-6-one?
The IUPAC name of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1-methylimidazol-2-yl)sulfanyl-3H-pyran-6-one (CID 54717620) is 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1-methylimidazol-2-yl)sulfanyl-3H-pyran-6-one.
What is the SMILES notation for 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1-methylimidazol-2-yl)sulfanyl-3H-pyran-6-one?
The canonical SMILES for 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1-methylimidazol-2-yl)sulfanyl-3H-pyran-6-one is COc1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3nccn3C)C(=O)O2)cc1Cl.
What is the InChIKey of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1-methylimidazol-2-yl)sulfanyl-3H-pyran-6-one?
The InChIKey is XKQYGWXCWVXQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O4S/c1-26-12-11-25-22(26)31-20-18(27)14-23(30-21(20)28,16-5-3-4-6-16)10-9-15-7-8-19(29-2)17(24)13-15/h7-8,11-13,16,27H,3-6,9-10,14H2,1-2H3.
What are the key properties of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1-methylimidazol-2-yl)sulfanyl-3H-pyran-6-one?
2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1-methylimidazol-2-yl)sulfanyl-3H-pyran-6-one has a molecular weight of 463.00 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 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-(1-methylimidazol-2-yl)sulfanyl-3H-pyran-6-one is sourced from PubChem (CID 54717620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).