6-cyclopentyl-3-(1-ethyltetrazol-5-yl)sulfanyl-6-[2-(4-methoxyphenyl)ethyl]oxane-2,4-dione

C22H28N4O4S — CID 10411208

IUPAC6-cyclopentyl-3-(1-ethyltetrazol-5-yl)sulfanyl-6-[2-(4-methoxyphenyl)ethyl]oxane-2,4-dione
SMILESCCn1nnnc1SC1C(=O)CC(CCc2ccc(OC)cc2)(C2CCCC2)OC1=O
InChIInChI=1S/C22H28N4O4S/c1-3-26-21(23-24-25-26)31-19-18(27)14-22(30-20(19)28,16-6-4-5-7-16)13-12-15-8-10-17(29-2)11-9-15/h8-11,16,19H,3-7,12-14H2,1-2H3
InChIKeyLUZDIUDJSLCSJE-UHFFFAOYSA-N
MW444.56 g/mol
LogP3.24
Rot. Bonds8

About 6-cyclopentyl-3-(1-ethyltetrazol-5-yl)sulfanyl-6-[2-(4-methoxyphenyl)ethyl]oxane-2,4-dione

6-cyclopentyl-3-(1-ethyltetrazol-5-yl)sulfanyl-6-[2-(4-methoxyphenyl)ethyl]oxane-2,4-dione (PubChem CID 10411208) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is 6-cyclopentyl-3-(1-ethyltetrazol-5-yl)sulfanyl-6-[2-(4-methoxyphenyl)ethyl]oxane-2,4-dione.

Molecular Properties

Compound Name6-cyclopentyl-3-(1-ethyltetrazol-5-yl)sulfanyl-6-[2-(4-methoxyphenyl)ethyl]oxane-2,4-dione
PubChem CID10411208
Molecular FormulaC22H28N4O4S
Molecular Weight444.56 g/mol
Exact Mass444.18
IUPAC Name6-cyclopentyl-3-(1-ethyltetrazol-5-yl)sulfanyl-6-[2-(4-methoxyphenyl)ethyl]oxane-2,4-dione
SMILESCCn1nnnc1SC1C(=O)CC(CCc2ccc(OC)cc2)(C2CCCC2)OC1=O
InChIInChI=1S/C22H28N4O4S/c1-3-26-21(23-24-25-26)31-19-18(27)14-22(30-20(19)28,16-6-4-5-7-16)13-12-15-8-10-17(29-2)11-9-15/h8-11,16,19H,3-7,12-14H2,1-2H3
InChIKeyLUZDIUDJSLCSJE-UHFFFAOYSA-N
XLogP3.24
TPSA96.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-cyclopentyl-5-(1-ethyltetrazol-5-yl)sulfanyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-3H-pyran-6-one
CID 54689577
6-Cyclopentyl-3-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-6-[2-(4-methoxyphenyl)ethyl]oxane-2,4-dione
CID 9982928
3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]oxane-2,4-dione
CID 90687065
6-[2-(3-Chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1-ethyltetrazol-5-yl)sulfanyloxane-2,4-dione
CID 91043898
6-(3-chloro-4-methoxyphenethyl)-6-cyclopentyl-4-hydroxy-3-(1-methyl-1H-tetrazol-5-ylthio)-5,6-dihydropyran-2-one
CID 91574311
1-(4-Methoxyphenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylpropan-1-one
CID 60563799

Frequently Asked Questions

What is the IUPAC name of 6-cyclopentyl-3-(1-ethyltetrazol-5-yl)sulfanyl-6-[2-(4-methoxyphenyl)ethyl]oxane-2,4-dione?
The IUPAC name of 6-cyclopentyl-3-(1-ethyltetrazol-5-yl)sulfanyl-6-[2-(4-methoxyphenyl)ethyl]oxane-2,4-dione (CID 10411208) is 6-cyclopentyl-3-(1-ethyltetrazol-5-yl)sulfanyl-6-[2-(4-methoxyphenyl)ethyl]oxane-2,4-dione.
What is the SMILES notation for 6-cyclopentyl-3-(1-ethyltetrazol-5-yl)sulfanyl-6-[2-(4-methoxyphenyl)ethyl]oxane-2,4-dione?
The canonical SMILES for 6-cyclopentyl-3-(1-ethyltetrazol-5-yl)sulfanyl-6-[2-(4-methoxyphenyl)ethyl]oxane-2,4-dione is CCn1nnnc1SC1C(=O)CC(CCc2ccc(OC)cc2)(C2CCCC2)OC1=O.
What is the InChIKey of 6-cyclopentyl-3-(1-ethyltetrazol-5-yl)sulfanyl-6-[2-(4-methoxyphenyl)ethyl]oxane-2,4-dione?
The InChIKey is LUZDIUDJSLCSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4S/c1-3-26-21(23-24-25-26)31-19-18(27)14-22(30-20(19)28,16-6-4-5-7-16)13-12-15-8-10-17(29-2)11-9-15/h8-11,16,19H,3-7,12-14H2,1-2H3.
What are the key properties of 6-cyclopentyl-3-(1-ethyltetrazol-5-yl)sulfanyl-6-[2-(4-methoxyphenyl)ethyl]oxane-2,4-dione?
6-cyclopentyl-3-(1-ethyltetrazol-5-yl)sulfanyl-6-[2-(4-methoxyphenyl)ethyl]oxane-2,4-dione has a molecular weight of 444.56 g/mol, XLogP of 3.24, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopentyl-3-(1-ethyltetrazol-5-yl)sulfanyl-6-[2-(4-methoxyphenyl)ethyl]oxane-2,4-dione is sourced from PubChem (CID 10411208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).