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

C22H26ClN3O4S — CID 91338415

IUPAC6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione
SMILESCOc1ccc(CCC2(C3CCCC3)CC(=O)C(Sc3nncn3C)C(=O)O2)cc1Cl
InChIInChI=1S/C22H26ClN3O4S/c1-26-13-24-25-21(26)31-19-17(27)12-22(30-20(19)28,15-5-3-4-6-15)10-9-14-7-8-18(29-2)16(23)11-14/h7-8,11,13,15,19H,3-6,9-10,12H2,1-2H3
InChIKeyWBLOUPCWOKXTFQ-UHFFFAOYSA-N
MW463.99 g/mol
LogP4.02
Rot. Bonds7

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

6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione (PubChem CID 91338415) has the molecular formula C22H26ClN3O4S and a molecular weight of 463.99 g/mol. Its IUPAC name is 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-methyl-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-methyl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione
PubChem CID91338415
Molecular FormulaC22H26ClN3O4S
Molecular Weight463.99 g/mol
Exact Mass463.13
IUPAC Name6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione
SMILESCOc1ccc(CCC2(C3CCCC3)CC(=O)C(Sc3nncn3C)C(=O)O2)cc1Cl
InChIInChI=1S/C22H26ClN3O4S/c1-26-13-24-25-21(26)31-19-17(27)12-22(30-20(19)28,15-5-3-4-6-15)10-9-14-7-8-18(29-2)16(23)11-14/h7-8,11,13,15,19H,3-6,9-10,12H2,1-2H3
InChIKeyWBLOUPCWOKXTFQ-UHFFFAOYSA-N
XLogP4.02
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.99
LogP ≤ 54.02
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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Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-methyl-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-methyl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione (CID 91338415) is 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-methyl-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-methyl-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-methyl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione is COc1ccc(CCC2(C3CCCC3)CC(=O)C(Sc3nncn3C)C(=O)O2)cc1Cl.
What is the InChIKey of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione?
The InChIKey is WBLOUPCWOKXTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O4S/c1-26-13-24-25-21(26)31-19-17(27)12-22(30-20(19)28,15-5-3-4-6-15)10-9-14-7-8-18(29-2)16(23)11-14/h7-8,11,13,15,19H,3-6,9-10,12H2,1-2H3.
What are the key properties of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione?
6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione has a molecular weight of 463.99 g/mol, XLogP of 4.02, 7 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-methyl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione is sourced from PubChem (CID 91338415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).