2-(2-hydroxy-4-methoxynaphthalen-1-yl)sulfanylisoindole-1,3-dione

C19H13NO4S — CID 101082616

IUPAC2-(2-hydroxy-4-methoxynaphthalen-1-yl)sulfanylisoindole-1,3-dione
SMILESCOc1cc(O)c(SN2C(=O)c3ccccc3C2=O)c2ccccc12
InChIInChI=1S/C19H13NO4S/c1-24-16-10-15(21)17(12-7-3-2-6-11(12)16)25-20-18(22)13-8-4-5-9-14(13)19(20)23/h2-10,21H,1H3
InChIKeyIQAFUMXDAIYQGT-UHFFFAOYSA-N
MW351.38 g/mol
LogP3.86
Rot. Bonds3

About 2-(2-hydroxy-4-methoxynaphthalen-1-yl)sulfanylisoindole-1,3-dione

2-(2-hydroxy-4-methoxynaphthalen-1-yl)sulfanylisoindole-1,3-dione (PubChem CID 101082616) has the molecular formula C19H13NO4S and a molecular weight of 351.38 g/mol. Its IUPAC name is 2-(2-hydroxy-4-methoxynaphthalen-1-yl)sulfanylisoindole-1,3-dione.

Molecular Properties

Compound Name2-(2-hydroxy-4-methoxynaphthalen-1-yl)sulfanylisoindole-1,3-dione
PubChem CID101082616
Molecular FormulaC19H13NO4S
Molecular Weight351.38 g/mol
Exact Mass351.06
IUPAC Name2-(2-hydroxy-4-methoxynaphthalen-1-yl)sulfanylisoindole-1,3-dione
SMILESCOc1cc(O)c(SN2C(=O)c3ccccc3C2=O)c2ccccc12
InChIInChI=1S/C19H13NO4S/c1-24-16-10-15(21)17(12-7-3-2-6-11(12)16)25-20-18(22)13-8-4-5-9-14(13)19(20)23/h2-10,21H,1H3
InChIKeyIQAFUMXDAIYQGT-UHFFFAOYSA-N
XLogP3.86
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-hydroxyphenyl)sulfanylisoindole-1,3-dione
CID 164576199
2-(3-hydroxynaphthalen-2-yl)sulfanylisoindole-1,3-dione
CID 102022116
2,4-dimethoxynaphthalen-1-ol
CID 12563547
N-(1,3-dioxoisoindol-2-yl)-3,4,5-trimethoxybenzamide
CID 1008664
methyl (1,3-dioxoisoindol-2-yl)sulfanylformate
CID 13367326
4-hydroxy-6-methoxybenzo[h]chromen-2-one
CID 54705476
2-[[2-bromo-5-(hydroxymethyl)-4-methoxyphenyl]methyl]isoindole-1,3-dione
CID 58245694
2-[(3-hydroxy-4-methoxyphenyl)methoxy]isoindole-1,3-dione
CID 15924368
(1,3-dioxoisoindol-2-yl) (4-methoxynaphthalen-1-yl) sulfite
CID 22947318
1,4-dimethoxy-2-(2-methoxyphenyl)naphthalene
CID 161363992
3-(2-hydroxy-4,5-dimethoxyphenyl)chromen-4-one
CID 10804003
2-(2-hydroxyethylamino)-5-methoxybenzo[e]isoindole-1,3-dione
CID 21401388

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-4-methoxynaphthalen-1-yl)sulfanylisoindole-1,3-dione?
The IUPAC name of 2-(2-hydroxy-4-methoxynaphthalen-1-yl)sulfanylisoindole-1,3-dione (CID 101082616) is 2-(2-hydroxy-4-methoxynaphthalen-1-yl)sulfanylisoindole-1,3-dione.
What is the SMILES notation for 2-(2-hydroxy-4-methoxynaphthalen-1-yl)sulfanylisoindole-1,3-dione?
The canonical SMILES for 2-(2-hydroxy-4-methoxynaphthalen-1-yl)sulfanylisoindole-1,3-dione is COc1cc(O)c(SN2C(=O)c3ccccc3C2=O)c2ccccc12.
What is the InChIKey of 2-(2-hydroxy-4-methoxynaphthalen-1-yl)sulfanylisoindole-1,3-dione?
The InChIKey is IQAFUMXDAIYQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13NO4S/c1-24-16-10-15(21)17(12-7-3-2-6-11(12)16)25-20-18(22)13-8-4-5-9-14(13)19(20)23/h2-10,21H,1H3.
What are the key properties of 2-(2-hydroxy-4-methoxynaphthalen-1-yl)sulfanylisoindole-1,3-dione?
2-(2-hydroxy-4-methoxynaphthalen-1-yl)sulfanylisoindole-1,3-dione has a molecular weight of 351.38 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-4-methoxynaphthalen-1-yl)sulfanylisoindole-1,3-dione is sourced from PubChem (CID 101082616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).