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

C22H26ClN3O5S — CID 54689551

IUPAC2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1H-1,2,4-triazol-5-ylsulfanyl)-3H-pyran-6-one
SMILESCOc1cc(OC)c(CCC2(C3CCCC3)CC(O)=C(Sc3ncn[nH]3)C(=O)O2)cc1Cl
InChIInChI=1S/C22H26ClN3O5S/c1-29-17-10-18(30-2)15(23)9-13(17)7-8-22(14-5-3-4-6-14)11-16(27)19(20(28)31-22)32-21-24-12-25-26-21/h9-10,12,14,27H,3-8,11H2,1-2H3,(H,24,25,26)
InChIKeyIKSDQOOBJPILJO-UHFFFAOYSA-N
MW479.99 g/mol
LogP4.85
Rot. Bonds8

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

2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1H-1,2,4-triazol-5-ylsulfanyl)-3H-pyran-6-one (PubChem CID 54689551) has the molecular formula C22H26ClN3O5S and a molecular weight of 479.99 g/mol. Its IUPAC name is 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1H-1,2,4-triazol-5-ylsulfanyl)-3H-pyran-6-one.

Molecular Properties

Compound Name2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1H-1,2,4-triazol-5-ylsulfanyl)-3H-pyran-6-one
PubChem CID54689551
Molecular FormulaC22H26ClN3O5S
Molecular Weight479.99 g/mol
Exact Mass479.13
IUPAC Name2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1H-1,2,4-triazol-5-ylsulfanyl)-3H-pyran-6-one
SMILESCOc1cc(OC)c(CCC2(C3CCCC3)CC(O)=C(Sc3ncn[nH]3)C(=O)O2)cc1Cl
InChIInChI=1S/C22H26ClN3O5S/c1-29-17-10-18(30-2)15(23)9-13(17)7-8-22(14-5-3-4-6-14)11-16(27)19(20(28)31-22)32-21-24-12-25-26-21/h9-10,12,14,27H,3-8,11H2,1-2H3,(H,24,25,26)
InChIKeyIKSDQOOBJPILJO-UHFFFAOYSA-N
XLogP4.85
TPSA106.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.99
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-(5-chloro-2,4-dimethoxy-phenyl)ethyl]-2-cyclopentyl-5-(1-ethyltetrazol-5-yl)sulfanyl-4-hydroxy-3H-pyran-6-one
CID 54689562
2-[2-(5-chloro-2,4-dimethoxy-phenyl)ethyl]-2-cyclopentyl-5-[1-(2-dimethylaminoethyl)tetrazol-5-yl]sulfanyl-4-hydroxy-3H-pyran-6-one
CID 54689563
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
2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-hydroxy-3H-pyran-6-one
CID 57527273
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-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1-methyltetrazol-5-yl)sulfanyl-3H-pyran-6-one
CID 58762582
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
2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[[4-methyl-5-(methylaminomethyl)-1,2,4-triazol-3-yl]sulfanyl]-3H-pyran-6-one
CID 142935321

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1H-1,2,4-triazol-5-ylsulfanyl)-3H-pyran-6-one?
The IUPAC name of 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1H-1,2,4-triazol-5-ylsulfanyl)-3H-pyran-6-one (CID 54689551) is 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1H-1,2,4-triazol-5-ylsulfanyl)-3H-pyran-6-one.
What is the SMILES notation for 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1H-1,2,4-triazol-5-ylsulfanyl)-3H-pyran-6-one?
The canonical SMILES for 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1H-1,2,4-triazol-5-ylsulfanyl)-3H-pyran-6-one is COc1cc(OC)c(CCC2(C3CCCC3)CC(O)=C(Sc3ncn[nH]3)C(=O)O2)cc1Cl.
What is the InChIKey of 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1H-1,2,4-triazol-5-ylsulfanyl)-3H-pyran-6-one?
The InChIKey is IKSDQOOBJPILJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O5S/c1-29-17-10-18(30-2)15(23)9-13(17)7-8-22(14-5-3-4-6-14)11-16(27)19(20(28)31-22)32-21-24-12-25-26-21/h9-10,12,14,27H,3-8,11H2,1-2H3,(H,24,25,26).
What are the key properties of 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1H-1,2,4-triazol-5-ylsulfanyl)-3H-pyran-6-one?
2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1H-1,2,4-triazol-5-ylsulfanyl)-3H-pyran-6-one has a molecular weight of 479.99 g/mol, XLogP of 4.85, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1H-1,2,4-triazol-5-ylsulfanyl)-3H-pyran-6-one is sourced from PubChem (CID 54689551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).