phenyl 3-hydroxy-5-methylthiophene-2-carboxylate

C12H10O3S — CID 86164411

IUPACphenyl 3-hydroxy-5-methylthiophene-2-carboxylate
SMILESCc1cc(O)c(C(=O)Oc2ccccc2)s1
InChIInChI=1S/C12H10O3S/c1-8-7-10(13)11(16-8)12(14)15-9-5-3-2-4-6-9/h2-7,13H,1H3
InChIKeyPGNHKPPLYUFHHU-UHFFFAOYSA-N
MW234.28 g/mol
LogP2.98
Rot. Bonds2

About phenyl 3-hydroxy-5-methylthiophene-2-carboxylate

phenyl 3-hydroxy-5-methylthiophene-2-carboxylate (PubChem CID 86164411) has the molecular formula C12H10O3S and a molecular weight of 234.28 g/mol. Its IUPAC name is phenyl 3-hydroxy-5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namephenyl 3-hydroxy-5-methylthiophene-2-carboxylate
PubChem CID86164411
Molecular FormulaC12H10O3S
Molecular Weight234.28 g/mol
Exact Mass234.04
IUPAC Namephenyl 3-hydroxy-5-methylthiophene-2-carboxylate
SMILESCc1cc(O)c(C(=O)Oc2ccccc2)s1
InChIInChI=1S/C12H10O3S/c1-8-7-10(13)11(16-8)12(14)15-9-5-3-2-4-6-9/h2-7,13H,1H3
InChIKeyPGNHKPPLYUFHHU-UHFFFAOYSA-N
XLogP2.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

diphenyl 4,6-dihydroxybenzene-1,3-dicarboxylate
CID 154114345
phenyl 3-methoxy-5-phenylthiophene-2-carboxylate
CID 139631603
phenyl 4-bromo-2-hydroxy-6-methylbenzoate
CID 58493250
phenyl 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
CID 19225760
formaldehyde;phenyl 2-hydroxybenzoate
CID 70193884
2-O-(3,5-dimethylphenyl) 1-O-phenyl benzene-1,2-dicarboxylate
CID 6425517
5-methyl-2-(phenoxycarbonylamino)thiophene-3-carboxylic acid
CID 63617001
5-O-methyl 1-O,3-O-diphenyl benzene-1,3,5-tricarboxylate
CID 71365622
diphenyl 4-methoxybenzene-1,2-dicarboxylate
CID 21306237
phenyl 3-(3-methoxyphenoxy)-1-benzothiophene-2-carboxylate
CID 70383838
phenyl 4-bromo-2-(4-methylphenyl)sulfonyl-1,3-thiazole-5-carboxylate
CID 26597882
phenyl 3-hydroxythieno[2,3-b]pyridine-2-carboxylate
CID 67872823

Frequently Asked Questions

What is the IUPAC name of phenyl 3-hydroxy-5-methylthiophene-2-carboxylate?
The IUPAC name of phenyl 3-hydroxy-5-methylthiophene-2-carboxylate (CID 86164411) is phenyl 3-hydroxy-5-methylthiophene-2-carboxylate.
What is the SMILES notation for phenyl 3-hydroxy-5-methylthiophene-2-carboxylate?
The canonical SMILES for phenyl 3-hydroxy-5-methylthiophene-2-carboxylate is Cc1cc(O)c(C(=O)Oc2ccccc2)s1.
What is the InChIKey of phenyl 3-hydroxy-5-methylthiophene-2-carboxylate?
The InChIKey is PGNHKPPLYUFHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O3S/c1-8-7-10(13)11(16-8)12(14)15-9-5-3-2-4-6-9/h2-7,13H,1H3.
What are the key properties of phenyl 3-hydroxy-5-methylthiophene-2-carboxylate?
phenyl 3-hydroxy-5-methylthiophene-2-carboxylate has a molecular weight of 234.28 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-hydroxy-5-methylthiophene-2-carboxylate is sourced from PubChem (CID 86164411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).