methyl 3-(4-hydroxyphenyl)-1-benzothiophene-5-carboxylate

C16H12O3S — CID 59509375

IUPACmethyl 3-(4-hydroxyphenyl)-1-benzothiophene-5-carboxylate
SMILESCOC(=O)c1ccc2scc(-c3ccc(O)cc3)c2c1
InChIInChI=1S/C16H12O3S/c1-19-16(18)11-4-7-15-13(8-11)14(9-20-15)10-2-5-12(17)6-3-10/h2-9,17H,1H3
InChIKeyZKILWEAWAIOJJM-UHFFFAOYSA-N
MW284.34 g/mol
LogP4.06
Rot. Bonds2

About methyl 3-(4-hydroxyphenyl)-1-benzothiophene-5-carboxylate

methyl 3-(4-hydroxyphenyl)-1-benzothiophene-5-carboxylate (PubChem CID 59509375) has the molecular formula C16H12O3S and a molecular weight of 284.34 g/mol. Its IUPAC name is methyl 3-(4-hydroxyphenyl)-1-benzothiophene-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-hydroxyphenyl)-1-benzothiophene-5-carboxylate
PubChem CID59509375
Molecular FormulaC16H12O3S
Molecular Weight284.34 g/mol
Exact Mass284.05
IUPAC Namemethyl 3-(4-hydroxyphenyl)-1-benzothiophene-5-carboxylate
SMILESCOC(=O)c1ccc2scc(-c3ccc(O)cc3)c2c1
InChIInChI=1S/C16H12O3S/c1-19-16(18)11-4-7-15-13(8-11)14(9-20-15)10-2-5-12(17)6-3-10/h2-9,17H,1H3
InChIKeyZKILWEAWAIOJJM-UHFFFAOYSA-N
XLogP4.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-hydroxy-1-benzothiophene-5-carboxylate
CID 123493767
methyl 3,4-bis(4-hydroxyphenyl)benzoate
CID 22669999
CID 159177716
CID 159177716
methyl 4-hydroxybenzoate;oxalyl dichloride
CID 174433291
4-hydroxybenzoic acid;methyl 4-hydroxybenzoate
CID 67377011
methyl 4-(2-hydroxyphenyl)benzoate
CID 4564856
methyl 4-hydroxy-3-phenylbenzoate
CID 15066016
methyl 3-amino-1,2-benzothiazole-5-carboxylate
CID 84675998
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl 4-[4-(4-hydroxyphenoxy)phenoxy]benzoate
CID 10314933
trideuteriomethyl 4-hydroxybenzoate
CID 57369290
(Z)-but-2-enedioic acid;methyl 4-hydroxybenzoate
CID 174448050

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-hydroxyphenyl)-1-benzothiophene-5-carboxylate?
The IUPAC name of methyl 3-(4-hydroxyphenyl)-1-benzothiophene-5-carboxylate (CID 59509375) is methyl 3-(4-hydroxyphenyl)-1-benzothiophene-5-carboxylate.
What is the SMILES notation for methyl 3-(4-hydroxyphenyl)-1-benzothiophene-5-carboxylate?
The canonical SMILES for methyl 3-(4-hydroxyphenyl)-1-benzothiophene-5-carboxylate is COC(=O)c1ccc2scc(-c3ccc(O)cc3)c2c1.
What is the InChIKey of methyl 3-(4-hydroxyphenyl)-1-benzothiophene-5-carboxylate?
The InChIKey is ZKILWEAWAIOJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O3S/c1-19-16(18)11-4-7-15-13(8-11)14(9-20-15)10-2-5-12(17)6-3-10/h2-9,17H,1H3.
What are the key properties of methyl 3-(4-hydroxyphenyl)-1-benzothiophene-5-carboxylate?
methyl 3-(4-hydroxyphenyl)-1-benzothiophene-5-carboxylate has a molecular weight of 284.34 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-hydroxyphenyl)-1-benzothiophene-5-carboxylate is sourced from PubChem (CID 59509375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).