Methyl 4-(4-cyano-3-hydroxyphenyl)thiophene-2-carboxylate

HCID 53220105

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Basic information

CAS: 1261929-45-6
Standard SMILES: COC(=O)c1cc(-c2ccc(C#N)c(O)c2)cs1
InChIKey: DJDQDJZAGRKNIG-UHFFFAOYSA-N
Molecular formula: C13H9NO3S
Average molar mass: 259.28 g/mol
Monoisotopic mass: 259.03031432

Names & identifiers

Preferred name: Methyl 4-(4-cyano-3-hydroxyphenyl)thiophene-2-carboxylate
IUPAC: methyl 4-(4-cyano-3-hydroxyphenyl)thiophene-2-carboxylate

Names & synonyms

1261929-45-6methyl 4-(4-cyano-3-hydroxyphenyl)thiophene-2-carboxylateMFCD18314430DTXSID706848762-CYANO-5-[5-(METHOXYCARBONYL)THIOPHEN-3-YL]PHENOL2-Cyano-5-[5-(methoxycarbonyl)thiophen-3-yl]phenol, 95%methyl 4-(4-cyano-3-hydroxy-phenyl)thiophene-2-carboxylate

Database identifiers

CAS: 1261929-45-6
PubChem CID: 53220105
DTXSID: DTXSID70684876

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 98.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 3
Heavy atoms: 18
Formal charge: 0
Complexity: 364

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