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

C22H26ClN3O4S — CID 142828018

IUPAC2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-methoxy-5-(1H-1,2,4-triazol-5-ylsulfanyl)-3H-pyran-6-one
SMILESCOC1=C(Sc2ncn[nH]2)C(=O)OC(CCc2ccc(OC)c(Cl)c2)(C2CCCC2)C1
InChIInChI=1S/C22H26ClN3O4S/c1-28-17-8-7-14(11-16(17)23)9-10-22(15-5-3-4-6-15)12-18(29-2)19(20(27)30-22)31-21-24-13-25-26-21/h7-8,11,13,15H,3-6,9-10,12H2,1-2H3,(H,24,25,26)
InChIKeyWZEWLVKWZLLWPR-UHFFFAOYSA-N
MW463.99 g/mol
LogP4.93
Rot. Bonds8

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

2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-methoxy-5-(1H-1,2,4-triazol-5-ylsulfanyl)-3H-pyran-6-one (PubChem CID 142828018) has the molecular formula C22H26ClN3O4S and a molecular weight of 463.99 g/mol. Its IUPAC name is 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-methoxy-5-(1H-1,2,4-triazol-5-ylsulfanyl)-3H-pyran-6-one.

Molecular Properties

Compound Name2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-methoxy-5-(1H-1,2,4-triazol-5-ylsulfanyl)-3H-pyran-6-one
PubChem CID142828018
Molecular FormulaC22H26ClN3O4S
Molecular Weight463.99 g/mol
Exact Mass463.13
IUPAC Name2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-methoxy-5-(1H-1,2,4-triazol-5-ylsulfanyl)-3H-pyran-6-one
SMILESCOC1=C(Sc2ncn[nH]2)C(=O)OC(CCc2ccc(OC)c(Cl)c2)(C2CCCC2)C1
InChIInChI=1S/C22H26ClN3O4S/c1-28-17-8-7-14(11-16(17)23)9-10-22(15-5-3-4-6-15)12-18(29-2)19(20(27)30-22)31-21-24-13-25-26-21/h7-8,11,13,15H,3-6,9-10,12H2,1-2H3,(H,24,25,26)
InChIKeyWZEWLVKWZLLWPR-UHFFFAOYSA-N
XLogP4.93
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.99
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
2-[2-(3-chloro-4-methoxy-phenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1-methyltetrazol-5-yl)sulfanyl-3H-pyran-6-one
CID 54717619
5-[(3-chloro-4-methoxybenzyl)sulfanyl]-1H-1,2,4-triazole
CID 720490
2-[2-(5-chloro-2,4-dimethoxy-phenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1H-1,2,4-triazol-3-ylsulfanyl)-3H-pyran-6-one
CID 54689551
2-[2-(3-chloro-4-methoxy-phenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1H-1,2,4-triazol-3-ylsulfanyl)-3H-pyran-6-one
CID 54689580
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
2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-(1-ethyltetrazol-5-yl)sulfanyl-4-hydroxy-3H-pyran-6-one
CID 58762709

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-methoxy-5-(1H-1,2,4-triazol-5-ylsulfanyl)-3H-pyran-6-one?
The IUPAC name of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-methoxy-5-(1H-1,2,4-triazol-5-ylsulfanyl)-3H-pyran-6-one (CID 142828018) is 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-methoxy-5-(1H-1,2,4-triazol-5-ylsulfanyl)-3H-pyran-6-one.
What is the SMILES notation for 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-methoxy-5-(1H-1,2,4-triazol-5-ylsulfanyl)-3H-pyran-6-one?
The canonical SMILES for 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-methoxy-5-(1H-1,2,4-triazol-5-ylsulfanyl)-3H-pyran-6-one is COC1=C(Sc2ncn[nH]2)C(=O)OC(CCc2ccc(OC)c(Cl)c2)(C2CCCC2)C1.
What is the InChIKey of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-methoxy-5-(1H-1,2,4-triazol-5-ylsulfanyl)-3H-pyran-6-one?
The InChIKey is WZEWLVKWZLLWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O4S/c1-28-17-8-7-14(11-16(17)23)9-10-22(15-5-3-4-6-15)12-18(29-2)19(20(27)30-22)31-21-24-13-25-26-21/h7-8,11,13,15H,3-6,9-10,12H2,1-2H3,(H,24,25,26).
What are the key properties of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-methoxy-5-(1H-1,2,4-triazol-5-ylsulfanyl)-3H-pyran-6-one?
2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-methoxy-5-(1H-1,2,4-triazol-5-ylsulfanyl)-3H-pyran-6-one has a molecular weight of 463.99 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-methoxy-5-(1H-1,2,4-triazol-5-ylsulfanyl)-3H-pyran-6-one is sourced from PubChem (CID 142828018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).