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

C19H16O4S — CID 56608031

IUPACethyl (4-hydroxy-2,5-diphenylthiophen-3-yl) carbonate
SMILESCCOC(=O)Oc1c(-c2ccccc2)sc(-c2ccccc2)c1O
InChIInChI=1S/C19H16O4S/c1-2-22-19(21)23-16-15(20)17(13-9-5-3-6-10-13)24-18(16)14-11-7-4-8-12-14/h3-12,20H,2H2,1H3
InChIKeyXWPJYANPBNTWJH-UHFFFAOYSA-N
MW340.40 g/mol
LogP5.32
Rot. Bonds4

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

ethyl (4-hydroxy-2,5-diphenylthiophen-3-yl) carbonate (PubChem CID 56608031) has the molecular formula C19H16O4S and a molecular weight of 340.40 g/mol. Its IUPAC name is ethyl (4-hydroxy-2,5-diphenylthiophen-3-yl) carbonate.

Molecular Properties

Compound Nameethyl (4-hydroxy-2,5-diphenylthiophen-3-yl) carbonate
PubChem CID56608031
Molecular FormulaC19H16O4S
Molecular Weight340.40 g/mol
Exact Mass340.08
IUPAC Nameethyl (4-hydroxy-2,5-diphenylthiophen-3-yl) carbonate
SMILESCCOC(=O)Oc1c(-c2ccccc2)sc(-c2ccccc2)c1O
InChIInChI=1S/C19H16O4S/c1-2-22-19(21)23-16-15(20)17(13-9-5-3-6-10-13)24-18(16)14-11-7-4-8-12-14/h3-12,20H,2H2,1H3
InChIKeyXWPJYANPBNTWJH-UHFFFAOYSA-N
XLogP5.32
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.40
LogP ≤ 55.32
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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Related Compounds

5-[5-(3-Hydroxy-4-methoxyphenyl)thiophen-2-yl]-2-methoxyphenol
CID 9862244
(3-Hydroxy-1-benzothiophen-2-yl) hydrogen carbonate
CID 21656471
4,6-Diphenylthieno[3,4-d][1,3]dioxol-2-one
CID 54413505
Cyclopentyl (4-hydroxy-2,5-diphenylthiophen-3-yl) carbonate
CID 56607814
(4-Hydroxy-2,5-diphenylthiophen-3-yl) methyl carbonate
CID 56622870
(4-Hydroxy-2,5-diphenylthiophen-3-yl) 3-methylbutyl carbonate
CID 56626865
(4-hydroxy-2,5-diphenylthiophen-3-yl) N,N-diethylcarbamate
CID 56631380
(2,2-Diethyl-1,3-dioxolan-4-yl)methyl (4-hydroxy-2,5-diphenylthiophen-3-yl) carbonate
CID 56631551
(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl (4-hydroxy-2,5-diphenylthiophen-3-yl) carbonate
CID 56632344
(4-Hydroxy-2,5-diphenylthiophen-3-yl) propan-2-yl carbonate
CID 56634177
(4-Hydroxy-2,5-diphenylthiophen-3-yl) prop-2-enyl carbonate
CID 56635837
Decyl (4-hydroxy-2,5-diphenylthiophen-3-yl) carbonate
CID 56997585

Frequently Asked Questions

What is the IUPAC name of ethyl (4-hydroxy-2,5-diphenylthiophen-3-yl) carbonate?
The IUPAC name of ethyl (4-hydroxy-2,5-diphenylthiophen-3-yl) carbonate (CID 56608031) is ethyl (4-hydroxy-2,5-diphenylthiophen-3-yl) carbonate.
What is the SMILES notation for ethyl (4-hydroxy-2,5-diphenylthiophen-3-yl) carbonate?
The canonical SMILES for ethyl (4-hydroxy-2,5-diphenylthiophen-3-yl) carbonate is CCOC(=O)Oc1c(-c2ccccc2)sc(-c2ccccc2)c1O.
What is the InChIKey of ethyl (4-hydroxy-2,5-diphenylthiophen-3-yl) carbonate?
The InChIKey is XWPJYANPBNTWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O4S/c1-2-22-19(21)23-16-15(20)17(13-9-5-3-6-10-13)24-18(16)14-11-7-4-8-12-14/h3-12,20H,2H2,1H3.
What are the key properties of ethyl (4-hydroxy-2,5-diphenylthiophen-3-yl) carbonate?
ethyl (4-hydroxy-2,5-diphenylthiophen-3-yl) carbonate has a molecular weight of 340.40 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4-hydroxy-2,5-diphenylthiophen-3-yl) carbonate is sourced from PubChem (CID 56608031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).