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

C24H18O4S — CID 57014608

IUPACbenzyl (4-hydroxy-2,5-diphenylthiophen-3-yl) carbonate
SMILESO=C(OCc1ccccc1)Oc1c(-c2ccccc2)sc(-c2ccccc2)c1O
InChIInChI=1S/C24H18O4S/c25-20-21(28-24(26)27-16-17-10-4-1-5-11-17)23(19-14-8-3-9-15-19)29-22(20)18-12-6-2-7-13-18/h1-15,25H,16H2
InChIKeyYEODYECIURVMFL-UHFFFAOYSA-N
MW402.47 g/mol
LogP6.50
Rot. Bonds5

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

benzyl (4-hydroxy-2,5-diphenylthiophen-3-yl) carbonate (PubChem CID 57014608) has the molecular formula C24H18O4S and a molecular weight of 402.47 g/mol. Its IUPAC name is benzyl (4-hydroxy-2,5-diphenylthiophen-3-yl) carbonate.

Molecular Properties

Compound Namebenzyl (4-hydroxy-2,5-diphenylthiophen-3-yl) carbonate
PubChem CID57014608
Molecular FormulaC24H18O4S
Molecular Weight402.47 g/mol
Exact Mass402.09
IUPAC Namebenzyl (4-hydroxy-2,5-diphenylthiophen-3-yl) carbonate
SMILESO=C(OCc1ccccc1)Oc1c(-c2ccccc2)sc(-c2ccccc2)c1O
InChIInChI=1S/C24H18O4S/c25-20-21(28-24(26)27-16-17-10-4-1-5-11-17)23(19-14-8-3-9-15-19)29-22(20)18-12-6-2-7-13-18/h1-15,25H,16H2
InChIKeyYEODYECIURVMFL-UHFFFAOYSA-N
XLogP6.50
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.47
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (4-hydroxy-2,5-diphenylthiophen-3-yl) carbonate?
The IUPAC name of benzyl (4-hydroxy-2,5-diphenylthiophen-3-yl) carbonate (CID 57014608) is benzyl (4-hydroxy-2,5-diphenylthiophen-3-yl) carbonate.
What is the SMILES notation for benzyl (4-hydroxy-2,5-diphenylthiophen-3-yl) carbonate?
The canonical SMILES for benzyl (4-hydroxy-2,5-diphenylthiophen-3-yl) carbonate is O=C(OCc1ccccc1)Oc1c(-c2ccccc2)sc(-c2ccccc2)c1O.
What is the InChIKey of benzyl (4-hydroxy-2,5-diphenylthiophen-3-yl) carbonate?
The InChIKey is YEODYECIURVMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18O4S/c25-20-21(28-24(26)27-16-17-10-4-1-5-11-17)23(19-14-8-3-9-15-19)29-22(20)18-12-6-2-7-13-18/h1-15,25H,16H2.
What are the key properties of benzyl (4-hydroxy-2,5-diphenylthiophen-3-yl) carbonate?
benzyl (4-hydroxy-2,5-diphenylthiophen-3-yl) carbonate has a molecular weight of 402.47 g/mol, XLogP of 6.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4-hydroxy-2,5-diphenylthiophen-3-yl) carbonate is sourced from PubChem (CID 57014608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).