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

C22H22O4S — CID 56626865

IUPAC(4-hydroxy-2,5-diphenylthiophen-3-yl) 3-methylbutyl carbonate
SMILESCC(C)CCOC(=O)Oc1c(-c2ccccc2)sc(-c2ccccc2)c1O
InChIInChI=1S/C22H22O4S/c1-15(2)13-14-25-22(24)26-19-18(23)20(16-9-5-3-6-10-16)27-21(19)17-11-7-4-8-12-17/h3-12,15,23H,13-14H2,1-2H3
InChIKeyAJWXODMTDUWEHN-UHFFFAOYSA-N
MW382.48 g/mol
LogP6.35
Rot. Bonds6

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

(4-hydroxy-2,5-diphenylthiophen-3-yl) 3-methylbutyl carbonate (PubChem CID 56626865) has the molecular formula C22H22O4S and a molecular weight of 382.48 g/mol. Its IUPAC name is (4-hydroxy-2,5-diphenylthiophen-3-yl) 3-methylbutyl carbonate.

Molecular Properties

Compound Name(4-hydroxy-2,5-diphenylthiophen-3-yl) 3-methylbutyl carbonate
PubChem CID56626865
Molecular FormulaC22H22O4S
Molecular Weight382.48 g/mol
Exact Mass382.12
IUPAC Name(4-hydroxy-2,5-diphenylthiophen-3-yl) 3-methylbutyl carbonate
SMILESCC(C)CCOC(=O)Oc1c(-c2ccccc2)sc(-c2ccccc2)c1O
InChIInChI=1S/C22H22O4S/c1-15(2)13-14-25-22(24)26-19-18(23)20(16-9-5-3-6-10-16)27-21(19)17-11-7-4-8-12-17/h3-12,15,23H,13-14H2,1-2H3
InChIKeyAJWXODMTDUWEHN-UHFFFAOYSA-N
XLogP6.35
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.48
LogP ≤ 56.35
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 (4-hydroxy-2,5-diphenylthiophen-3-yl) 3-methylbutyl carbonate?
The IUPAC name of (4-hydroxy-2,5-diphenylthiophen-3-yl) 3-methylbutyl carbonate (CID 56626865) is (4-hydroxy-2,5-diphenylthiophen-3-yl) 3-methylbutyl carbonate.
What is the SMILES notation for (4-hydroxy-2,5-diphenylthiophen-3-yl) 3-methylbutyl carbonate?
The canonical SMILES for (4-hydroxy-2,5-diphenylthiophen-3-yl) 3-methylbutyl carbonate is CC(C)CCOC(=O)Oc1c(-c2ccccc2)sc(-c2ccccc2)c1O.
What is the InChIKey of (4-hydroxy-2,5-diphenylthiophen-3-yl) 3-methylbutyl carbonate?
The InChIKey is AJWXODMTDUWEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O4S/c1-15(2)13-14-25-22(24)26-19-18(23)20(16-9-5-3-6-10-16)27-21(19)17-11-7-4-8-12-17/h3-12,15,23H,13-14H2,1-2H3.
What are the key properties of (4-hydroxy-2,5-diphenylthiophen-3-yl) 3-methylbutyl carbonate?
(4-hydroxy-2,5-diphenylthiophen-3-yl) 3-methylbutyl carbonate has a molecular weight of 382.48 g/mol, XLogP of 6.35, 6 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) 3-methylbutyl carbonate is sourced from PubChem (CID 56626865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).