4-phenylthiophene-3-carboxylate

C11H7O2S- — CID 6974416

IUPAC4-phenylthiophene-3-carboxylate
SMILESO=C([O-])c1cscc1-c1ccccc1
InChIInChI=1S/C11H8O2S/c12-11(13)10-7-14-6-9(10)8-4-2-1-3-5-8/h1-7H,(H,12,13)/p-1
InChIKeyZNTFBJWDGATWSI-UHFFFAOYSA-M
MW203.24 g/mol
LogP1.78
Rot. Bonds2

About 4-phenylthiophene-3-carboxylate

4-phenylthiophene-3-carboxylate (PubChem CID 6974416) has the molecular formula C11H7O2S- and a molecular weight of 203.24 g/mol. Its IUPAC name is 4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Name4-phenylthiophene-3-carboxylate
PubChem CID6974416
Molecular FormulaC11H7O2S-
Molecular Weight203.24 g/mol
Exact Mass203.02
IUPAC Name4-phenylthiophene-3-carboxylate
SMILESO=C([O-])c1cscc1-c1ccccc1
InChIInChI=1S/C11H8O2S/c12-11(13)10-7-14-6-9(10)8-4-2-1-3-5-8/h1-7H,(H,12,13)/p-1
InChIKeyZNTFBJWDGATWSI-UHFFFAOYSA-M
XLogP1.78
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-phenylthiophene-3-carboxylate?
The IUPAC name of 4-phenylthiophene-3-carboxylate (CID 6974416) is 4-phenylthiophene-3-carboxylate.
What is the SMILES notation for 4-phenylthiophene-3-carboxylate?
The canonical SMILES for 4-phenylthiophene-3-carboxylate is O=C([O-])c1cscc1-c1ccccc1.
What is the InChIKey of 4-phenylthiophene-3-carboxylate?
The InChIKey is ZNTFBJWDGATWSI-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H8O2S/c12-11(13)10-7-14-6-9(10)8-4-2-1-3-5-8/h1-7H,(H,12,13)/p-1.
What are the key properties of 4-phenylthiophene-3-carboxylate?
4-phenylthiophene-3-carboxylate has a molecular weight of 203.24 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 6974416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).