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

C23H28ClN3O4S — CID 58762317

IUPAC2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-4-hydroxy-3H-pyran-6-one
SMILESCCn1cnnc1SC1=C(O)CC(CCc2ccc(OC)c(Cl)c2)(C2CCCC2)OC1=O
InChIInChI=1S/C23H28ClN3O4S/c1-3-27-14-25-26-22(27)32-20-18(28)13-23(31-21(20)29,16-6-4-5-7-16)11-10-15-8-9-19(30-2)17(24)12-15/h8-9,12,14,16,28H,3-7,10-11,13H2,1-2H3
InChIKeyNNXIGKYFLSGEKF-UHFFFAOYSA-N
MW478.01 g/mol
LogP5.33
Rot. Bonds8

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

2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-4-hydroxy-3H-pyran-6-one (PubChem CID 58762317) has the molecular formula C23H28ClN3O4S and a molecular weight of 478.01 g/mol. Its IUPAC name is 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-4-hydroxy-3H-pyran-6-one.

Molecular Properties

Compound Name2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-4-hydroxy-3H-pyran-6-one
PubChem CID58762317
Molecular FormulaC23H28ClN3O4S
Molecular Weight478.01 g/mol
Exact Mass477.15
IUPAC Name2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-4-hydroxy-3H-pyran-6-one
SMILESCCn1cnnc1SC1=C(O)CC(CCc2ccc(OC)c(Cl)c2)(C2CCCC2)OC1=O
InChIInChI=1S/C23H28ClN3O4S/c1-3-27-14-25-26-22(27)32-20-18(28)13-23(31-21(20)29,16-6-4-5-7-16)11-10-15-8-9-19(30-2)17(24)12-15/h8-9,12,14,16,28H,3-7,10-11,13H2,1-2H3
InChIKeyNNXIGKYFLSGEKF-UHFFFAOYSA-N
XLogP5.33
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.01
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-4-hydroxy-3H-pyran-6-one?
The IUPAC name of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-4-hydroxy-3H-pyran-6-one (CID 58762317) is 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-4-hydroxy-3H-pyran-6-one.
What is the SMILES notation for 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-4-hydroxy-3H-pyran-6-one?
The canonical SMILES for 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-4-hydroxy-3H-pyran-6-one is CCn1cnnc1SC1=C(O)CC(CCc2ccc(OC)c(Cl)c2)(C2CCCC2)OC1=O.
What is the InChIKey of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-4-hydroxy-3H-pyran-6-one?
The InChIKey is NNXIGKYFLSGEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O4S/c1-3-27-14-25-26-22(27)32-20-18(28)13-23(31-21(20)29,16-6-4-5-7-16)11-10-15-8-9-19(30-2)17(24)12-15/h8-9,12,14,16,28H,3-7,10-11,13H2,1-2H3.
What are the key properties of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-4-hydroxy-3H-pyran-6-one?
2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-4-hydroxy-3H-pyran-6-one has a molecular weight of 478.01 g/mol, XLogP of 5.33, 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-5-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-4-hydroxy-3H-pyran-6-one is sourced from PubChem (CID 58762317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).