2-methoxyethyl 2-chloro-4-fluoro-5-(1-hydroxy-3-sulfanylidene-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-2-yl)benzoate

C17H18ClFN2O4S — CID 54227555

IUPAC2-methoxyethyl 2-chloro-4-fluoro-5-(1-hydroxy-3-sulfanylidene-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-2-yl)benzoate
SMILESCOCCOC(=O)c1cc(-n2c(O)c3n(c2=S)CCCC3)c(F)cc1Cl
InChIInChI=1S/C17H18ClFN2O4S/c1-24-6-7-25-16(23)10-8-14(12(19)9-11(10)18)21-15(22)13-4-2-3-5-20(13)17(21)26/h8-9,22H,2-7H2,1H3
InChIKeyQGXYVTZMDAZJOQ-UHFFFAOYSA-N
MW400.86 g/mol
LogP3.65
Rot. Bonds5

About 2-methoxyethyl 2-chloro-4-fluoro-5-(1-hydroxy-3-sulfanylidene-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-2-yl)benzoate

2-methoxyethyl 2-chloro-4-fluoro-5-(1-hydroxy-3-sulfanylidene-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-2-yl)benzoate (PubChem CID 54227555) has the molecular formula C17H18ClFN2O4S and a molecular weight of 400.86 g/mol. Its IUPAC name is 2-methoxyethyl 2-chloro-4-fluoro-5-(1-hydroxy-3-sulfanylidene-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-2-yl)benzoate.

Molecular Properties

Compound Name2-methoxyethyl 2-chloro-4-fluoro-5-(1-hydroxy-3-sulfanylidene-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-2-yl)benzoate
PubChem CID54227555
Molecular FormulaC17H18ClFN2O4S
Molecular Weight400.86 g/mol
Exact Mass400.07
IUPAC Name2-methoxyethyl 2-chloro-4-fluoro-5-(1-hydroxy-3-sulfanylidene-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-2-yl)benzoate
SMILESCOCCOC(=O)c1cc(-n2c(O)c3n(c2=S)CCCC3)c(F)cc1Cl
InChIInChI=1S/C17H18ClFN2O4S/c1-24-6-7-25-16(23)10-8-14(12(19)9-11(10)18)21-15(22)13-4-2-3-5-20(13)17(21)26/h8-9,22H,2-7H2,1H3
InChIKeyQGXYVTZMDAZJOQ-UHFFFAOYSA-N
XLogP3.65
TPSA65.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2-chloro-4-fluoro-5-(1-hydroxy-3-sulfanylidene-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-2-yl)benzoate?
The IUPAC name of 2-methoxyethyl 2-chloro-4-fluoro-5-(1-hydroxy-3-sulfanylidene-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-2-yl)benzoate (CID 54227555) is 2-methoxyethyl 2-chloro-4-fluoro-5-(1-hydroxy-3-sulfanylidene-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-2-yl)benzoate.
What is the SMILES notation for 2-methoxyethyl 2-chloro-4-fluoro-5-(1-hydroxy-3-sulfanylidene-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-2-yl)benzoate?
The canonical SMILES for 2-methoxyethyl 2-chloro-4-fluoro-5-(1-hydroxy-3-sulfanylidene-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-2-yl)benzoate is COCCOC(=O)c1cc(-n2c(O)c3n(c2=S)CCCC3)c(F)cc1Cl.
What is the InChIKey of 2-methoxyethyl 2-chloro-4-fluoro-5-(1-hydroxy-3-sulfanylidene-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-2-yl)benzoate?
The InChIKey is QGXYVTZMDAZJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN2O4S/c1-24-6-7-25-16(23)10-8-14(12(19)9-11(10)18)21-15(22)13-4-2-3-5-20(13)17(21)26/h8-9,22H,2-7H2,1H3.
What are the key properties of 2-methoxyethyl 2-chloro-4-fluoro-5-(1-hydroxy-3-sulfanylidene-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-2-yl)benzoate?
2-methoxyethyl 2-chloro-4-fluoro-5-(1-hydroxy-3-sulfanylidene-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-2-yl)benzoate has a molecular weight of 400.86 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2-chloro-4-fluoro-5-(1-hydroxy-3-sulfanylidene-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-2-yl)benzoate is sourced from PubChem (CID 54227555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).