2-methoxybutyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate

C23H22ClFO7S2 — CID 149145468

IUPAC2-methoxybutyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate
SMILESCCC(COC(=O)c1ccc(CS(=O)(=O)c2cc(-c3cc(F)ccc3O)c(Cl)s2)cc1O)OC
InChIInChI=1S/C23H22ClFO7S2/c1-3-15(31-2)11-32-23(28)16-6-4-13(8-20(16)27)12-34(29,30)21-10-18(22(24)33-21)17-9-14(25)5-7-19(17)26/h4-10,15,26-27H,3,11-12H2,1-2H3
InChIKeyRKEWYFHBCQQXDY-UHFFFAOYSA-N
MW529.01 g/mol
LogP5.17
Rot. Bonds9

About 2-methoxybutyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate

2-methoxybutyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate (PubChem CID 149145468) has the molecular formula C23H22ClFO7S2 and a molecular weight of 529.01 g/mol. Its IUPAC name is 2-methoxybutyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate.

Molecular Properties

Compound Name2-methoxybutyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate
PubChem CID149145468
Molecular FormulaC23H22ClFO7S2
Molecular Weight529.01 g/mol
Exact Mass528.05
IUPAC Name2-methoxybutyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate
SMILESCCC(COC(=O)c1ccc(CS(=O)(=O)c2cc(-c3cc(F)ccc3O)c(Cl)s2)cc1O)OC
InChIInChI=1S/C23H22ClFO7S2/c1-3-15(31-2)11-32-23(28)16-6-4-13(8-20(16)27)12-34(29,30)21-10-18(22(24)33-21)17-9-14(25)5-7-19(17)26/h4-10,15,26-27H,3,11-12H2,1-2H3
InChIKeyRKEWYFHBCQQXDY-UHFFFAOYSA-N
XLogP5.17
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.01
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methoxybutyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate?
The IUPAC name of 2-methoxybutyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate (CID 149145468) is 2-methoxybutyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate.
What is the SMILES notation for 2-methoxybutyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate?
The canonical SMILES for 2-methoxybutyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate is CCC(COC(=O)c1ccc(CS(=O)(=O)c2cc(-c3cc(F)ccc3O)c(Cl)s2)cc1O)OC.
What is the InChIKey of 2-methoxybutyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate?
The InChIKey is RKEWYFHBCQQXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFO7S2/c1-3-15(31-2)11-32-23(28)16-6-4-13(8-20(16)27)12-34(29,30)21-10-18(22(24)33-21)17-9-14(25)5-7-19(17)26/h4-10,15,26-27H,3,11-12H2,1-2H3.
What are the key properties of 2-methoxybutyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate?
2-methoxybutyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate has a molecular weight of 529.01 g/mol, XLogP of 5.17, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxybutyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate is sourced from PubChem (CID 149145468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).