1-methyl-[1]benzothiolo[3,2-b]pyrrole-2,3-dione

C11H7NO2S — CID 123178524

IUPAC1-methyl-[1]benzothiolo[3,2-b]pyrrole-2,3-dione
SMILESCN1C(=O)C(=O)c2sc3ccccc3c21
InChIInChI=1S/C11H7NO2S/c1-12-8-6-4-2-3-5-7(6)15-10(8)9(13)11(12)14/h2-5H,1H3
InChIKeyXGDNGEZOEURDKM-UHFFFAOYSA-N
MW217.25 g/mol
LogP2.06
Rot. Bonds

About 1-methyl-[1]benzothiolo[3,2-b]pyrrole-2,3-dione

1-methyl-[1]benzothiolo[3,2-b]pyrrole-2,3-dione (PubChem CID 123178524) has the molecular formula C11H7NO2S and a molecular weight of 217.25 g/mol. Its IUPAC name is 1-methyl-[1]benzothiolo[3,2-b]pyrrole-2,3-dione.

Molecular Properties

Compound Name1-methyl-[1]benzothiolo[3,2-b]pyrrole-2,3-dione
PubChem CID123178524
Molecular FormulaC11H7NO2S
Molecular Weight217.25 g/mol
Exact Mass217.02
IUPAC Name1-methyl-[1]benzothiolo[3,2-b]pyrrole-2,3-dione
SMILESCN1C(=O)C(=O)c2sc3ccccc3c21
InChIInChI=1S/C11H7NO2S/c1-12-8-6-4-2-3-5-7(6)15-10(8)9(13)11(12)14/h2-5H,1H3
InChIKeyXGDNGEZOEURDKM-UHFFFAOYSA-N
XLogP2.06
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.25
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaene-2,12-dione
CID 10615659
5-(3-fluorophenyl)-1-methyl-3H-[1]benzothiolo[3,2-e][1,4]diazepin-2-one
CID 23725836
bis(dibenzothiophene);ethane
CID 143921746
11-methyl-9,14-dithia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,15,17,19-octaen-12-one
CID 11716756
[1]benzothiolo[3,2-b]furan-3-one
CID 14958806
dibenzothiophene;formaldehyde
CID 20556925
1,2-dimethylindeno[1,2-b][1]benzothiol-10-one
CID 168866784
dibenzothiophene;methane
CID 162233710
3-(4-ethylphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
CID 142639276
3-fluoro-2-phenylthiochromen-4-one
CID 11097189
2-phenyl-3-[(2-phenyl-1-benzothiophen-3-yl)sulfonyl]-1-benzothiophene
CID 170560290
thioxanthene-1,4,9-trione
CID 102259216

Frequently Asked Questions

What is the IUPAC name of 1-methyl-[1]benzothiolo[3,2-b]pyrrole-2,3-dione?
The IUPAC name of 1-methyl-[1]benzothiolo[3,2-b]pyrrole-2,3-dione (CID 123178524) is 1-methyl-[1]benzothiolo[3,2-b]pyrrole-2,3-dione.
What is the SMILES notation for 1-methyl-[1]benzothiolo[3,2-b]pyrrole-2,3-dione?
The canonical SMILES for 1-methyl-[1]benzothiolo[3,2-b]pyrrole-2,3-dione is CN1C(=O)C(=O)c2sc3ccccc3c21.
What is the InChIKey of 1-methyl-[1]benzothiolo[3,2-b]pyrrole-2,3-dione?
The InChIKey is XGDNGEZOEURDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7NO2S/c1-12-8-6-4-2-3-5-7(6)15-10(8)9(13)11(12)14/h2-5H,1H3.
What are the key properties of 1-methyl-[1]benzothiolo[3,2-b]pyrrole-2,3-dione?
1-methyl-[1]benzothiolo[3,2-b]pyrrole-2,3-dione has a molecular weight of 217.25 g/mol, XLogP of 2.06, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-[1]benzothiolo[3,2-b]pyrrole-2,3-dione is sourced from PubChem (CID 123178524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).