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

C24H30ClN3O4S — CID 58762369

IUPAC2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one
SMILESCOc1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3nncn3C(C)C)C(=O)O2)cc1Cl
InChIInChI=1S/C24H30ClN3O4S/c1-15(2)28-14-26-27-23(28)33-21-19(29)13-24(32-22(21)30,17-6-4-5-7-17)11-10-16-8-9-20(31-3)18(25)12-16/h8-9,12,14-15,17,29H,4-7,10-11,13H2,1-3H3
InChIKeyAIMHLIJZYJMIHX-UHFFFAOYSA-N
MW492.04 g/mol
LogP5.89
Rot. Bonds8

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

2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one (PubChem CID 58762369) has the molecular formula C24H30ClN3O4S and a molecular weight of 492.04 g/mol. Its IUPAC name is 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one.

Molecular Properties

Compound Name2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one
PubChem CID58762369
Molecular FormulaC24H30ClN3O4S
Molecular Weight492.04 g/mol
Exact Mass491.16
IUPAC Name2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one
SMILESCOc1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3nncn3C(C)C)C(=O)O2)cc1Cl
InChIInChI=1S/C24H30ClN3O4S/c1-15(2)28-14-26-27-23(28)33-21-19(29)13-24(32-22(21)30,17-6-4-5-7-17)11-10-16-8-9-20(31-3)18(25)12-16/h8-9,12,14-15,17,29H,4-7,10-11,13H2,1-3H3
InChIKeyAIMHLIJZYJMIHX-UHFFFAOYSA-N
XLogP5.89
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.04
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-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-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one?
The IUPAC name of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one (CID 58762369) is 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one.
What is the SMILES notation for 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one?
The canonical SMILES for 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one is COc1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3nncn3C(C)C)C(=O)O2)cc1Cl.
What is the InChIKey of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one?
The InChIKey is AIMHLIJZYJMIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O4S/c1-15(2)28-14-26-27-23(28)33-21-19(29)13-24(32-22(21)30,17-6-4-5-7-17)11-10-16-8-9-20(31-3)18(25)12-16/h8-9,12,14-15,17,29H,4-7,10-11,13H2,1-3H3.
What are the key properties of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one?
2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one has a molecular weight of 492.04 g/mol, XLogP of 5.89, 8 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-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one is sourced from PubChem (CID 58762369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).