(4-hydroxy-2,5-diphenylthiophen-3-yl) prop-2-enyl carbonate

C20H16O4S — CID 56635837

IUPAC(4-hydroxy-2,5-diphenylthiophen-3-yl) prop-2-enyl carbonate
SMILESC=CCOC(=O)Oc1c(-c2ccccc2)sc(-c2ccccc2)c1O
InChIInChI=1S/C20H16O4S/c1-2-13-23-20(22)24-17-16(21)18(14-9-5-3-6-10-14)25-19(17)15-11-7-4-8-12-15/h2-12,21H,1,13H2
InChIKeyJHSRITUILXTJOG-UHFFFAOYSA-N
MW352.41 g/mol
LogP5.49
Rot. Bonds5

About (4-hydroxy-2,5-diphenylthiophen-3-yl) prop-2-enyl carbonate

(4-hydroxy-2,5-diphenylthiophen-3-yl) prop-2-enyl carbonate (PubChem CID 56635837) has the molecular formula C20H16O4S and a molecular weight of 352.41 g/mol. Its IUPAC name is (4-hydroxy-2,5-diphenylthiophen-3-yl) prop-2-enyl carbonate.

Molecular Properties

Compound Name(4-hydroxy-2,5-diphenylthiophen-3-yl) prop-2-enyl carbonate
PubChem CID56635837
Molecular FormulaC20H16O4S
Molecular Weight352.41 g/mol
Exact Mass352.08
IUPAC Name(4-hydroxy-2,5-diphenylthiophen-3-yl) prop-2-enyl carbonate
SMILESC=CCOC(=O)Oc1c(-c2ccccc2)sc(-c2ccccc2)c1O
InChIInChI=1S/C20H16O4S/c1-2-13-23-20(22)24-17-16(21)18(14-9-5-3-6-10-14)25-19(17)15-11-7-4-8-12-15/h2-12,21H,1,13H2
InChIKeyJHSRITUILXTJOG-UHFFFAOYSA-N
XLogP5.49
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.41
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-2,5-diphenylthiophen-3-yl) prop-2-enyl carbonate?
The IUPAC name of (4-hydroxy-2,5-diphenylthiophen-3-yl) prop-2-enyl carbonate (CID 56635837) is (4-hydroxy-2,5-diphenylthiophen-3-yl) prop-2-enyl carbonate.
What is the SMILES notation for (4-hydroxy-2,5-diphenylthiophen-3-yl) prop-2-enyl carbonate?
The canonical SMILES for (4-hydroxy-2,5-diphenylthiophen-3-yl) prop-2-enyl carbonate is C=CCOC(=O)Oc1c(-c2ccccc2)sc(-c2ccccc2)c1O.
What is the InChIKey of (4-hydroxy-2,5-diphenylthiophen-3-yl) prop-2-enyl carbonate?
The InChIKey is JHSRITUILXTJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O4S/c1-2-13-23-20(22)24-17-16(21)18(14-9-5-3-6-10-14)25-19(17)15-11-7-4-8-12-15/h2-12,21H,1,13H2.
What are the key properties of (4-hydroxy-2,5-diphenylthiophen-3-yl) prop-2-enyl carbonate?
(4-hydroxy-2,5-diphenylthiophen-3-yl) prop-2-enyl carbonate has a molecular weight of 352.41 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-2,5-diphenylthiophen-3-yl) prop-2-enyl carbonate is sourced from PubChem (CID 56635837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).