ethyl 2-[[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-1H-imidazole-5-carboxylate

C26H31ClN2O7S — CID 54689558

IUPACethyl 2-[[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-1H-imidazole-5-carboxylate
SMILESCCOC(=O)c1cnc(SC2=C(O)CC(CCc3cc(Cl)c(OC)cc3OC)(C3CCCC3)OC2=O)[nH]1
InChIInChI=1S/C26H31ClN2O7S/c1-4-35-23(31)18-14-28-25(29-18)37-22-19(30)13-26(36-24(22)32,16-7-5-6-8-16)10-9-15-11-17(27)21(34-3)12-20(15)33-2/h11-12,14,16,30H,4-10,13H2,1-3H3,(H,28,29)
InChIKeyIYRIKMBPWLDBJU-UHFFFAOYSA-N
MW551.06 g/mol
LogP5.63
Rot. Bonds10

About ethyl 2-[[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-1H-imidazole-5-carboxylate

ethyl 2-[[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-1H-imidazole-5-carboxylate (PubChem CID 54689558) has the molecular formula C26H31ClN2O7S and a molecular weight of 551.06 g/mol. Its IUPAC name is ethyl 2-[[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-1H-imidazole-5-carboxylate
PubChem CID54689558
Molecular FormulaC26H31ClN2O7S
Molecular Weight551.06 g/mol
Exact Mass550.15
IUPAC Nameethyl 2-[[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-1H-imidazole-5-carboxylate
SMILESCCOC(=O)c1cnc(SC2=C(O)CC(CCc3cc(Cl)c(OC)cc3OC)(C3CCCC3)OC2=O)[nH]1
InChIInChI=1S/C26H31ClN2O7S/c1-4-35-23(31)18-14-28-25(29-18)37-22-19(30)13-26(36-24(22)32,16-7-5-6-8-16)10-9-15-11-17(27)21(34-3)12-20(15)33-2/h11-12,14,16,30H,4-10,13H2,1-3H3,(H,28,29)
InChIKeyIYRIKMBPWLDBJU-UHFFFAOYSA-N
XLogP5.63
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.06
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-1H-imidazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-1H-imidazole-5-carboxylate?
The IUPAC name of ethyl 2-[[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-1H-imidazole-5-carboxylate (CID 54689558) is ethyl 2-[[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-1H-imidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-1H-imidazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-1H-imidazole-5-carboxylate is CCOC(=O)c1cnc(SC2=C(O)CC(CCc3cc(Cl)c(OC)cc3OC)(C3CCCC3)OC2=O)[nH]1.
What is the InChIKey of ethyl 2-[[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-1H-imidazole-5-carboxylate?
The InChIKey is IYRIKMBPWLDBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN2O7S/c1-4-35-23(31)18-14-28-25(29-18)37-22-19(30)13-26(36-24(22)32,16-7-5-6-8-16)10-9-15-11-17(27)21(34-3)12-20(15)33-2/h11-12,14,16,30H,4-10,13H2,1-3H3,(H,28,29).
What are the key properties of ethyl 2-[[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-1H-imidazole-5-carboxylate?
ethyl 2-[[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-1H-imidazole-5-carboxylate has a molecular weight of 551.06 g/mol, XLogP of 5.63, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-1H-imidazole-5-carboxylate is sourced from PubChem (CID 54689558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).