6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione

C23H28ClN3O4S — CID 91436584

IUPAC6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione
SMILESCCn1cnnc1SC1C(=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/h8-9,12,14,16,20H,3-7,10-11,13H2,1-2H3
InChIKeyJMZVDCIFXUWDDG-UHFFFAOYSA-N
MW478.01 g/mol
LogP4.50
Rot. Bonds8

About 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione

6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione (PubChem CID 91436584) has the molecular formula C23H28ClN3O4S and a molecular weight of 478.01 g/mol. Its IUPAC name is 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione.

Molecular Properties

Compound Name6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione
PubChem CID91436584
Molecular FormulaC23H28ClN3O4S
Molecular Weight478.01 g/mol
Exact Mass477.15
IUPAC Name6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione
SMILESCCn1cnnc1SC1C(=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/h8-9,12,14,16,20H,3-7,10-11,13H2,1-2H3
InChIKeyJMZVDCIFXUWDDG-UHFFFAOYSA-N
XLogP4.50
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.01
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3-chloro-4-methoxy-phenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one
CID 54697169
6-[2-(5-Chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-(1-ethyltetrazol-5-yl)sulfanyloxane-2,4-dione
CID 9983767
6-[2-(5-Chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyloxane-2,4-dione
CID 10099107
6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)oxane-2,4-dione
CID 10390397
6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)oxane-2,4-dione
CID 10433871
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
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
5-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one
CID 58762538
6-[2-(3-Chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione
CID 90934396
6-[2-(3-Chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione
CID 90958449
Methyl 5-[6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-2,4-dioxooxan-3-yl]sulfanyl-4-methyl-1,2,4-triazole-3-carboxylate
CID 91003953
6-[2-(3-Chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1-ethyltetrazol-5-yl)sulfanyloxane-2,4-dione
CID 91043898

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione?
The IUPAC name of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione (CID 91436584) is 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione.
What is the SMILES notation for 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione?
The canonical SMILES for 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione is CCn1cnnc1SC1C(=O)CC(CCc2ccc(OC)c(Cl)c2)(C2CCCC2)OC1=O.
What is the InChIKey of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione?
The InChIKey is JMZVDCIFXUWDDG-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/h8-9,12,14,16,20H,3-7,10-11,13H2,1-2H3.
What are the key properties of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione?
6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione has a molecular weight of 478.01 g/mol, XLogP of 4.50, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione is sourced from PubChem (CID 91436584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).