3-benzhydryloxy-3-oxo-2-thiophen-2-ylpropanoate

C20H15O4S- — CID 71377921

IUPAC3-benzhydryloxy-3-oxo-2-thiophen-2-ylpropanoate
SMILESO=C([O-])C(C(=O)OC(c1ccccc1)c1ccccc1)c1cccs1
InChIInChI=1S/C20H16O4S/c21-19(22)17(16-12-7-13-25-16)20(23)24-18(14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-13,17-18H,(H,21,22)/p-1
InChIKeyXNURXDHNINENDJ-UHFFFAOYSA-M
MW351.40 g/mol
LogP2.91
Rot. Bonds6

About 3-benzhydryloxy-3-oxo-2-thiophen-2-ylpropanoate

3-benzhydryloxy-3-oxo-2-thiophen-2-ylpropanoate (PubChem CID 71377921) has the molecular formula C20H15O4S- and a molecular weight of 351.40 g/mol. Its IUPAC name is 3-benzhydryloxy-3-oxo-2-thiophen-2-ylpropanoate.

Molecular Properties

Compound Name3-benzhydryloxy-3-oxo-2-thiophen-2-ylpropanoate
PubChem CID71377921
Molecular FormulaC20H15O4S-
Molecular Weight351.40 g/mol
Exact Mass351.07
IUPAC Name3-benzhydryloxy-3-oxo-2-thiophen-2-ylpropanoate
SMILESO=C([O-])C(C(=O)OC(c1ccccc1)c1ccccc1)c1cccs1
InChIInChI=1S/C20H16O4S/c21-19(22)17(16-12-7-13-25-16)20(23)24-18(14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-13,17-18H,(H,21,22)/p-1
InChIKeyXNURXDHNINENDJ-UHFFFAOYSA-M
XLogP2.91
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzhydryloxy-3-oxo-2-thiophen-2-ylpropanoate?
The IUPAC name of 3-benzhydryloxy-3-oxo-2-thiophen-2-ylpropanoate (CID 71377921) is 3-benzhydryloxy-3-oxo-2-thiophen-2-ylpropanoate.
What is the SMILES notation for 3-benzhydryloxy-3-oxo-2-thiophen-2-ylpropanoate?
The canonical SMILES for 3-benzhydryloxy-3-oxo-2-thiophen-2-ylpropanoate is O=C([O-])C(C(=O)OC(c1ccccc1)c1ccccc1)c1cccs1.
What is the InChIKey of 3-benzhydryloxy-3-oxo-2-thiophen-2-ylpropanoate?
The InChIKey is XNURXDHNINENDJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H16O4S/c21-19(22)17(16-12-7-13-25-16)20(23)24-18(14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-13,17-18H,(H,21,22)/p-1.
What are the key properties of 3-benzhydryloxy-3-oxo-2-thiophen-2-ylpropanoate?
3-benzhydryloxy-3-oxo-2-thiophen-2-ylpropanoate has a molecular weight of 351.40 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydryloxy-3-oxo-2-thiophen-2-ylpropanoate is sourced from PubChem (CID 71377921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).