methyl 3,4-dihydroxy-5-phenylthiophene-2-carboxylate

C12H10O4S — CID 54697154

IUPACmethyl 3,4-dihydroxy-5-phenylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccccc2)c(O)c1O
InChIInChI=1S/C12H10O4S/c1-16-12(15)11-9(14)8(13)10(17-11)7-5-3-2-4-6-7/h2-6,13-14H,1H3
InChIKeyYXOGXZXCWHBHTP-UHFFFAOYSA-N
MW250.28 g/mol
LogP2.61
Rot. Bonds2

About methyl 3,4-dihydroxy-5-phenylthiophene-2-carboxylate

methyl 3,4-dihydroxy-5-phenylthiophene-2-carboxylate (PubChem CID 54697154) has the molecular formula C12H10O4S and a molecular weight of 250.28 g/mol. Its IUPAC name is methyl 3,4-dihydroxy-5-phenylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3,4-dihydroxy-5-phenylthiophene-2-carboxylate
PubChem CID54697154
Molecular FormulaC12H10O4S
Molecular Weight250.28 g/mol
Exact Mass250.03
IUPAC Namemethyl 3,4-dihydroxy-5-phenylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccccc2)c(O)c1O
InChIInChI=1S/C12H10O4S/c1-16-12(15)11-9(14)8(13)10(17-11)7-5-3-2-4-6-7/h2-6,13-14H,1H3
InChIKeyYXOGXZXCWHBHTP-UHFFFAOYSA-N
XLogP2.61
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-cyano-3-hydroxy-5-phenylthiophene-2-carboxylate
CID 82372049
methyl 3-amino-4-(4-hydroxyphenyl)-5-phenylthiophene-2-carboxylate
CID 67265008
methyl 3-amino-4-ethyl-5-phenylthiophene-2-carboxylate
CID 61312784
methyl 3-hydroxy-4-phenylthiophene-2-carboxylate
CID 54696198
methyl 2-[(4-methoxycarbonyl-5-phenyl-1,3-thiazol-2-yl)diazenyl]-5-phenyl-1,3-thiazole-4-carboxylate
CID 5172041
methyl 4-(2-oxo-5-phenyl-1,3-dithiol-4-yl)benzoate
CID 86696092
dimethyl 2-benzothiophene-1,3-dicarboxylate
CID 24977408
methyl 2,4-diphenylthiophene-3-carboxylate
CID 12733358
methyl 5-anilino-2-phenylthiophene-3-carboxylate
CID 132562659
methyl 4-methyl-2-phenylthiophene-3-carboxylate
CID 162514558
methyl 3-amino-4-(1H-indol-5-yl)-5-phenylthiophene-2-carboxylate
CID 67265010
methyl 5-phenyl-3-phenylmethoxythiophene-2-carboxylate
CID 14154188

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-dihydroxy-5-phenylthiophene-2-carboxylate?
The IUPAC name of methyl 3,4-dihydroxy-5-phenylthiophene-2-carboxylate (CID 54697154) is methyl 3,4-dihydroxy-5-phenylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3,4-dihydroxy-5-phenylthiophene-2-carboxylate?
The canonical SMILES for methyl 3,4-dihydroxy-5-phenylthiophene-2-carboxylate is COC(=O)c1sc(-c2ccccc2)c(O)c1O.
What is the InChIKey of methyl 3,4-dihydroxy-5-phenylthiophene-2-carboxylate?
The InChIKey is YXOGXZXCWHBHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O4S/c1-16-12(15)11-9(14)8(13)10(17-11)7-5-3-2-4-6-7/h2-6,13-14H,1H3.
What are the key properties of methyl 3,4-dihydroxy-5-phenylthiophene-2-carboxylate?
methyl 3,4-dihydroxy-5-phenylthiophene-2-carboxylate has a molecular weight of 250.28 g/mol, XLogP of 2.61, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-dihydroxy-5-phenylthiophene-2-carboxylate is sourced from PubChem (CID 54697154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).