6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-3-phenylsulfanyl-3H-isoindol-1-one

C24H23NO4S — CID 135010365

IUPAC6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-3-phenylsulfanyl-3H-isoindol-1-one
SMILESCOc1ccc(CN2C(=O)c3c(ccc(OC)c3OC)C2Sc2ccccc2)cc1
InChIInChI=1S/C24H23NO4S/c1-27-17-11-9-16(10-12-17)15-25-23(26)21-19(13-14-20(28-2)22(21)29-3)24(25)30-18-7-5-4-6-8-18/h4-14,24H,15H2,1-3H3
InChIKeyHOBDXLGMFGFQSX-UHFFFAOYSA-N
MW421.52 g/mol
LogP5.16
Rot. Bonds7

About 6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-3-phenylsulfanyl-3H-isoindol-1-one

6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-3-phenylsulfanyl-3H-isoindol-1-one (PubChem CID 135010365) has the molecular formula C24H23NO4S and a molecular weight of 421.52 g/mol. Its IUPAC name is 6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-3-phenylsulfanyl-3H-isoindol-1-one.

Molecular Properties

Compound Name6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-3-phenylsulfanyl-3H-isoindol-1-one
PubChem CID135010365
Molecular FormulaC24H23NO4S
Molecular Weight421.52 g/mol
Exact Mass421.13
IUPAC Name6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-3-phenylsulfanyl-3H-isoindol-1-one
SMILESCOc1ccc(CN2C(=O)c3c(ccc(OC)c3OC)C2Sc2ccccc2)cc1
InChIInChI=1S/C24H23NO4S/c1-27-17-11-9-16(10-12-17)15-25-23(26)21-19(13-14-20(28-2)22(21)29-3)24(25)30-18-7-5-4-6-8-18/h4-14,24H,15H2,1-3H3
InChIKeyHOBDXLGMFGFQSX-UHFFFAOYSA-N
XLogP5.16
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.52
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-3,6-bis[(4-methoxyphenyl)methylsulfanyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-2,5-dione
CID 101399116
3-bromo-7-methoxy-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
CID 150666974
3-methoxy-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
CID 3653878
(3S)-6,7-dimethoxy-2-(4-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethynyl]-3H-isoindol-1-one
CID 122390211
6,7-dimethoxy-2-(4-methoxyphenyl)-1,9b-dihydropyrazolo[1,5-b]isoindol-5-one
CID 2864509
(3R)-6,7-dimethoxy-3-[2-(4-methoxyphenyl)ethylamino]-3H-2-benzofuran-1-one
CID 7657836
(3S)-6,7-dimethoxy-3-[2-(4-methoxyphenyl)ethylamino]-3H-2-benzofuran-1-one
CID 7657834
(5R)-1-[(4-methoxyphenyl)methyl]-5-methyl-3-naphthalen-1-ylimidazolidine-2,4-dione
CID 101259426
5-bromo-7-chloro-2-[(4-methoxyphenyl)methyl]-3-methyl-3H-isoindol-1-one
CID 129071724
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-[(3,4-dimethoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108698090
(3R,6S)-6-benzyl-1-[(4-methoxyphenyl)methyl]-3-(sulfanylmethyl)piperazine-2,5-dione
CID 10809178
3-(3-hydroxypropyl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
CID 67482667

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-3-phenylsulfanyl-3H-isoindol-1-one?
The IUPAC name of 6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-3-phenylsulfanyl-3H-isoindol-1-one (CID 135010365) is 6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-3-phenylsulfanyl-3H-isoindol-1-one.
What is the SMILES notation for 6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-3-phenylsulfanyl-3H-isoindol-1-one?
The canonical SMILES for 6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-3-phenylsulfanyl-3H-isoindol-1-one is COc1ccc(CN2C(=O)c3c(ccc(OC)c3OC)C2Sc2ccccc2)cc1.
What is the InChIKey of 6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-3-phenylsulfanyl-3H-isoindol-1-one?
The InChIKey is HOBDXLGMFGFQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO4S/c1-27-17-11-9-16(10-12-17)15-25-23(26)21-19(13-14-20(28-2)22(21)29-3)24(25)30-18-7-5-4-6-8-18/h4-14,24H,15H2,1-3H3.
What are the key properties of 6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-3-phenylsulfanyl-3H-isoindol-1-one?
6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-3-phenylsulfanyl-3H-isoindol-1-one has a molecular weight of 421.52 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-3-phenylsulfanyl-3H-isoindol-1-one is sourced from PubChem (CID 135010365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).