2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-(1-ethyltetrazol-5-yl)sulfanyl-4-hydroxy-3H-pyran-6-one

C22H27ClN4O4S — CID 58762709

IUPAC2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-(1-ethyltetrazol-5-yl)sulfanyl-4-hydroxy-3H-pyran-6-one
SMILESCCn1nnnc1SC1=C(O)CC(CCc2ccc(OC)c(Cl)c2)(C2CCCC2)OC1=O
InChIInChI=1S/C22H27ClN4O4S/c1-3-27-21(24-25-26-27)32-19-17(28)13-22(31-20(19)29,15-6-4-5-7-15)11-10-14-8-9-18(30-2)16(23)12-14/h8-9,12,15,28H,3-7,10-11,13H2,1-2H3
InChIKeyRRCPARKHXDCUEA-UHFFFAOYSA-N
MW479.00 g/mol
LogP4.73
Rot. Bonds8

About 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-(1-ethyltetrazol-5-yl)sulfanyl-4-hydroxy-3H-pyran-6-one

2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-(1-ethyltetrazol-5-yl)sulfanyl-4-hydroxy-3H-pyran-6-one (PubChem CID 58762709) has the molecular formula C22H27ClN4O4S and a molecular weight of 479.00 g/mol. Its IUPAC name is 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-(1-ethyltetrazol-5-yl)sulfanyl-4-hydroxy-3H-pyran-6-one.

Molecular Properties

Compound Name2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-(1-ethyltetrazol-5-yl)sulfanyl-4-hydroxy-3H-pyran-6-one
PubChem CID58762709
Molecular FormulaC22H27ClN4O4S
Molecular Weight479.00 g/mol
Exact Mass478.14
IUPAC Name2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-(1-ethyltetrazol-5-yl)sulfanyl-4-hydroxy-3H-pyran-6-one
SMILESCCn1nnnc1SC1=C(O)CC(CCc2ccc(OC)c(Cl)c2)(C2CCCC2)OC1=O
InChIInChI=1S/C22H27ClN4O4S/c1-3-27-21(24-25-26-27)32-19-17(28)13-22(31-20(19)29,15-6-4-5-7-15)11-10-14-8-9-18(30-2)16(23)12-14/h8-9,12,15,28H,3-7,10-11,13H2,1-2H3
InChIKeyRRCPARKHXDCUEA-UHFFFAOYSA-N
XLogP4.73
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.00
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1-methyltetrazol-5-yl)sulfanyl-3H-pyran-6-one
CID 54717619
2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1H-imidazol-2-ylsulfanyl)-3H-pyran-6-one
CID 58762503
2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-3H-pyran-6-one
CID 58762442
methyl 5-[[2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-4-methyl-1,2,4-triazole-3-carboxylate
CID 58762488
6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione
CID 91292237
2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)-3H-pyran-6-one
CID 58762702
2-[[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-3H-benzimidazole-5-carboxylic acid
CID 54689557
6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1-propan-2-ylbenzimidazol-2-yl)sulfanyloxane-2,4-dione
CID 90881879
6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]oxane-2,4-dione
CID 90975535
2-[2-[3-chloro-4-(difluoromethoxy)phenyl]ethyl]-2-cyclopentyl-5-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-hydroxy-3H-pyran-6-one
CID 58762635
2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-(pyridin-3-ylmethoxy)-3H-pyran-6-one
CID 58762330
2-cyclopentyl-2-[2-(2,4-dimethoxy-5-methylphenyl)ethyl]-4-hydroxy-5-(1,3-thiazol-2-ylsulfanyl)-3H-pyran-6-one
CID 142828012

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-(1-ethyltetrazol-5-yl)sulfanyl-4-hydroxy-3H-pyran-6-one?
The IUPAC name of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-(1-ethyltetrazol-5-yl)sulfanyl-4-hydroxy-3H-pyran-6-one (CID 58762709) is 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-(1-ethyltetrazol-5-yl)sulfanyl-4-hydroxy-3H-pyran-6-one.
What is the SMILES notation for 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-(1-ethyltetrazol-5-yl)sulfanyl-4-hydroxy-3H-pyran-6-one?
The canonical SMILES for 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-(1-ethyltetrazol-5-yl)sulfanyl-4-hydroxy-3H-pyran-6-one is CCn1nnnc1SC1=C(O)CC(CCc2ccc(OC)c(Cl)c2)(C2CCCC2)OC1=O.
What is the InChIKey of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-(1-ethyltetrazol-5-yl)sulfanyl-4-hydroxy-3H-pyran-6-one?
The InChIKey is RRCPARKHXDCUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O4S/c1-3-27-21(24-25-26-27)32-19-17(28)13-22(31-20(19)29,15-6-4-5-7-15)11-10-14-8-9-18(30-2)16(23)12-14/h8-9,12,15,28H,3-7,10-11,13H2,1-2H3.
What are the key properties of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-(1-ethyltetrazol-5-yl)sulfanyl-4-hydroxy-3H-pyran-6-one?
2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-(1-ethyltetrazol-5-yl)sulfanyl-4-hydroxy-3H-pyran-6-one has a molecular weight of 479.00 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-(1-ethyltetrazol-5-yl)sulfanyl-4-hydroxy-3H-pyran-6-one is sourced from PubChem (CID 58762709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).