7-methyl-2-[(4-phenoxyphenyl)methyl]-5-thiophen-3-yl-1,3-dihydroisoindol-1-ol

C26H23NO2S — CID 67378294

IUPAC7-methyl-2-[(4-phenoxyphenyl)methyl]-5-thiophen-3-yl-1,3-dihydroisoindol-1-ol
SMILESCc1cc(-c2ccsc2)cc2c1C(O)N(Cc1ccc(Oc3ccccc3)cc1)C2
InChIInChI=1S/C26H23NO2S/c1-18-13-21(20-11-12-30-17-20)14-22-16-27(26(28)25(18)22)15-19-7-9-24(10-8-19)29-23-5-3-2-4-6-23/h2-14,17,26,28H,15-16H2,1H3
InChIKeySUMZMVZPEUPXPL-UHFFFAOYSA-N
MW413.54 g/mol
LogP6.52
Rot. Bonds5

About 7-methyl-2-[(4-phenoxyphenyl)methyl]-5-thiophen-3-yl-1,3-dihydroisoindol-1-ol

7-methyl-2-[(4-phenoxyphenyl)methyl]-5-thiophen-3-yl-1,3-dihydroisoindol-1-ol (PubChem CID 67378294) has the molecular formula C26H23NO2S and a molecular weight of 413.54 g/mol. Its IUPAC name is 7-methyl-2-[(4-phenoxyphenyl)methyl]-5-thiophen-3-yl-1,3-dihydroisoindol-1-ol.

Molecular Properties

Compound Name7-methyl-2-[(4-phenoxyphenyl)methyl]-5-thiophen-3-yl-1,3-dihydroisoindol-1-ol
PubChem CID67378294
Molecular FormulaC26H23NO2S
Molecular Weight413.54 g/mol
Exact Mass413.14
IUPAC Name7-methyl-2-[(4-phenoxyphenyl)methyl]-5-thiophen-3-yl-1,3-dihydroisoindol-1-ol
SMILESCc1cc(-c2ccsc2)cc2c1C(O)N(Cc1ccc(Oc3ccccc3)cc1)C2
InChIInChI=1S/C26H23NO2S/c1-18-13-21(20-11-12-30-17-20)14-22-16-27(26(28)25(18)22)15-19-7-9-24(10-8-19)29-23-5-3-2-4-6-23/h2-14,17,26,28H,15-16H2,1H3
InChIKeySUMZMVZPEUPXPL-UHFFFAOYSA-N
XLogP6.52
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.54
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-[(4-phenoxyphenyl)methyl]-5-thiophen-3-yl-1,3-dihydroisoindol-1-ol?
The IUPAC name of 7-methyl-2-[(4-phenoxyphenyl)methyl]-5-thiophen-3-yl-1,3-dihydroisoindol-1-ol (CID 67378294) is 7-methyl-2-[(4-phenoxyphenyl)methyl]-5-thiophen-3-yl-1,3-dihydroisoindol-1-ol.
What is the SMILES notation for 7-methyl-2-[(4-phenoxyphenyl)methyl]-5-thiophen-3-yl-1,3-dihydroisoindol-1-ol?
The canonical SMILES for 7-methyl-2-[(4-phenoxyphenyl)methyl]-5-thiophen-3-yl-1,3-dihydroisoindol-1-ol is Cc1cc(-c2ccsc2)cc2c1C(O)N(Cc1ccc(Oc3ccccc3)cc1)C2.
What is the InChIKey of 7-methyl-2-[(4-phenoxyphenyl)methyl]-5-thiophen-3-yl-1,3-dihydroisoindol-1-ol?
The InChIKey is SUMZMVZPEUPXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO2S/c1-18-13-21(20-11-12-30-17-20)14-22-16-27(26(28)25(18)22)15-19-7-9-24(10-8-19)29-23-5-3-2-4-6-23/h2-14,17,26,28H,15-16H2,1H3.
What are the key properties of 7-methyl-2-[(4-phenoxyphenyl)methyl]-5-thiophen-3-yl-1,3-dihydroisoindol-1-ol?
7-methyl-2-[(4-phenoxyphenyl)methyl]-5-thiophen-3-yl-1,3-dihydroisoindol-1-ol has a molecular weight of 413.54 g/mol, XLogP of 6.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-[(4-phenoxyphenyl)methyl]-5-thiophen-3-yl-1,3-dihydroisoindol-1-ol is sourced from PubChem (CID 67378294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).