phenyl 3-methoxy-5-phenylthiophene-2-carboxylate

C18H14O3S — CID 139631603

IUPACphenyl 3-methoxy-5-phenylthiophene-2-carboxylate
SMILESCOc1cc(-c2ccccc2)sc1C(=O)Oc1ccccc1
InChIInChI=1S/C18H14O3S/c1-20-15-12-16(13-8-4-2-5-9-13)22-17(15)18(19)21-14-10-6-3-7-11-14/h2-12H,1H3
InChIKeyFFVVURMIBKWLED-UHFFFAOYSA-N
MW310.37 g/mol
LogP4.64
Rot. Bonds4

About phenyl 3-methoxy-5-phenylthiophene-2-carboxylate

phenyl 3-methoxy-5-phenylthiophene-2-carboxylate (PubChem CID 139631603) has the molecular formula C18H14O3S and a molecular weight of 310.37 g/mol. Its IUPAC name is phenyl 3-methoxy-5-phenylthiophene-2-carboxylate.

Molecular Properties

Compound Namephenyl 3-methoxy-5-phenylthiophene-2-carboxylate
PubChem CID139631603
Molecular FormulaC18H14O3S
Molecular Weight310.37 g/mol
Exact Mass310.07
IUPAC Namephenyl 3-methoxy-5-phenylthiophene-2-carboxylate
SMILESCOc1cc(-c2ccccc2)sc1C(=O)Oc1ccccc1
InChIInChI=1S/C18H14O3S/c1-20-15-12-16(13-8-4-2-5-9-13)22-17(15)18(19)21-14-10-6-3-7-11-14/h2-12H,1H3
InChIKeyFFVVURMIBKWLED-UHFFFAOYSA-N
XLogP4.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl 3-methoxy-5-phenylthiophene-2-carboxylate?
The IUPAC name of phenyl 3-methoxy-5-phenylthiophene-2-carboxylate (CID 139631603) is phenyl 3-methoxy-5-phenylthiophene-2-carboxylate.
What is the SMILES notation for phenyl 3-methoxy-5-phenylthiophene-2-carboxylate?
The canonical SMILES for phenyl 3-methoxy-5-phenylthiophene-2-carboxylate is COc1cc(-c2ccccc2)sc1C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 3-methoxy-5-phenylthiophene-2-carboxylate?
The InChIKey is FFVVURMIBKWLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O3S/c1-20-15-12-16(13-8-4-2-5-9-13)22-17(15)18(19)21-14-10-6-3-7-11-14/h2-12H,1H3.
What are the key properties of phenyl 3-methoxy-5-phenylthiophene-2-carboxylate?
phenyl 3-methoxy-5-phenylthiophene-2-carboxylate has a molecular weight of 310.37 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-methoxy-5-phenylthiophene-2-carboxylate is sourced from PubChem (CID 139631603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).