methyl 4-[2-(5-chloro-2-hydroxyphenyl)-2-oxoethyl]-2-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylate

C21H15ClF2O4S — CID 58191261

IUPACmethyl 4-[2-(5-chloro-2-hydroxyphenyl)-2-oxoethyl]-2-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(CC(=O)c2cc(Cl)ccc2O)csc1-c1ccc(C)c(F)c1F
InChIInChI=1S/C21H15ClF2O4S/c1-10-3-5-13(19(24)18(10)23)20-17(21(27)28-2)11(9-29-20)7-16(26)14-8-12(22)4-6-15(14)25/h3-6,8-9,25H,7H2,1-2H3
InChIKeyNBGYYCAVEBBUTG-UHFFFAOYSA-N
MW436.86 g/mol
LogP5.57
Rot. Bonds5

About methyl 4-[2-(5-chloro-2-hydroxyphenyl)-2-oxoethyl]-2-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylate

methyl 4-[2-(5-chloro-2-hydroxyphenyl)-2-oxoethyl]-2-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylate (PubChem CID 58191261) has the molecular formula C21H15ClF2O4S and a molecular weight of 436.86 g/mol. Its IUPAC name is methyl 4-[2-(5-chloro-2-hydroxyphenyl)-2-oxoethyl]-2-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(5-chloro-2-hydroxyphenyl)-2-oxoethyl]-2-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylate
PubChem CID58191261
Molecular FormulaC21H15ClF2O4S
Molecular Weight436.86 g/mol
Exact Mass436.03
IUPAC Namemethyl 4-[2-(5-chloro-2-hydroxyphenyl)-2-oxoethyl]-2-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(CC(=O)c2cc(Cl)ccc2O)csc1-c1ccc(C)c(F)c1F
InChIInChI=1S/C21H15ClF2O4S/c1-10-3-5-13(19(24)18(10)23)20-17(21(27)28-2)11(9-29-20)7-16(26)14-8-12(22)4-6-15(14)25/h3-6,8-9,25H,7H2,1-2H3
InChIKeyNBGYYCAVEBBUTG-UHFFFAOYSA-N
XLogP5.57
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.86
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(5-chloro-2-hydroxyphenyl)-2-oxoethyl]-2-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylate?
The IUPAC name of methyl 4-[2-(5-chloro-2-hydroxyphenyl)-2-oxoethyl]-2-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylate (CID 58191261) is methyl 4-[2-(5-chloro-2-hydroxyphenyl)-2-oxoethyl]-2-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-[2-(5-chloro-2-hydroxyphenyl)-2-oxoethyl]-2-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 4-[2-(5-chloro-2-hydroxyphenyl)-2-oxoethyl]-2-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylate is COC(=O)c1c(CC(=O)c2cc(Cl)ccc2O)csc1-c1ccc(C)c(F)c1F.
What is the InChIKey of methyl 4-[2-(5-chloro-2-hydroxyphenyl)-2-oxoethyl]-2-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylate?
The InChIKey is NBGYYCAVEBBUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF2O4S/c1-10-3-5-13(19(24)18(10)23)20-17(21(27)28-2)11(9-29-20)7-16(26)14-8-12(22)4-6-15(14)25/h3-6,8-9,25H,7H2,1-2H3.
What are the key properties of methyl 4-[2-(5-chloro-2-hydroxyphenyl)-2-oxoethyl]-2-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylate?
methyl 4-[2-(5-chloro-2-hydroxyphenyl)-2-oxoethyl]-2-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylate has a molecular weight of 436.86 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(5-chloro-2-hydroxyphenyl)-2-oxoethyl]-2-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 58191261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).