1-(3-methyl-[1]benzothiolo[2,3-b]pyrrol-2-yl)ethanone

C13H11NOS — CID 15915012

IUPAC1-(3-methyl-[1]benzothiolo[2,3-b]pyrrol-2-yl)ethanone
SMILESCC(=O)c1cc2c3ccccc3sc2n1C
InChIInChI=1S/C13H11NOS/c1-8(15)11-7-10-9-5-3-4-6-12(9)16-13(10)14(11)2/h3-7H,1-2H3
InChIKeyHCOJYHTWKLGAGA-UHFFFAOYSA-N
MW229.30 g/mol
LogP3.60
Rot. Bonds1

About 1-(3-methyl-[1]benzothiolo[2,3-b]pyrrol-2-yl)ethanone

1-(3-methyl-[1]benzothiolo[2,3-b]pyrrol-2-yl)ethanone (PubChem CID 15915012) has the molecular formula C13H11NOS and a molecular weight of 229.30 g/mol. Its IUPAC name is 1-(3-methyl-[1]benzothiolo[2,3-b]pyrrol-2-yl)ethanone.

Molecular Properties

Compound Name1-(3-methyl-[1]benzothiolo[2,3-b]pyrrol-2-yl)ethanone
PubChem CID15915012
Molecular FormulaC13H11NOS
Molecular Weight229.30 g/mol
Exact Mass229.06
IUPAC Name1-(3-methyl-[1]benzothiolo[2,3-b]pyrrol-2-yl)ethanone
SMILESCC(=O)c1cc2c3ccccc3sc2n1C
InChIInChI=1S/C13H11NOS/c1-8(15)11-7-10-9-5-3-4-6-12(9)16-13(10)14(11)2/h3-7H,1-2H3
InChIKeyHCOJYHTWKLGAGA-UHFFFAOYSA-N
XLogP3.60
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(3-methyl-[1]benzothiolo[2,3-b]pyrrol-2-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-tert-butyl-3-methyl-[1]benzothiolo[2,3-b]pyrrole
CID 162696125
3-methyl-[1]benzothiolo[2,3-b]pyrrole
CID 13088474
1-(3-chloro-1-benzothiophen-2-yl)ethanone;ethane
CID 142134856
1-methyl-4-oxo-[1]benzothiolo[3,2-b]pyridine-2-carboxylic acid
CID 10825168
bis(dibenzothiophene);ethane
CID 143921746
1-(3-amino-1-benzothiophen-2-yl)ethanone
CID 3434239
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
1,2,3-trimethyl-[1]benzothiolo[2,3-b]pyrrole
CID 158099363
dibenzothiophene;formaldehyde
CID 20556925
1-(1-methyl-4-propan-2-yloxyindol-2-yl)ethanone
CID 83918556
dibenzothiophene;methane
CID 162233710
15-methyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
CID 134472332

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-[1]benzothiolo[2,3-b]pyrrol-2-yl)ethanone?
The IUPAC name of 1-(3-methyl-[1]benzothiolo[2,3-b]pyrrol-2-yl)ethanone (CID 15915012) is 1-(3-methyl-[1]benzothiolo[2,3-b]pyrrol-2-yl)ethanone.
What is the SMILES notation for 1-(3-methyl-[1]benzothiolo[2,3-b]pyrrol-2-yl)ethanone?
The canonical SMILES for 1-(3-methyl-[1]benzothiolo[2,3-b]pyrrol-2-yl)ethanone is CC(=O)c1cc2c3ccccc3sc2n1C.
What is the InChIKey of 1-(3-methyl-[1]benzothiolo[2,3-b]pyrrol-2-yl)ethanone?
The InChIKey is HCOJYHTWKLGAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NOS/c1-8(15)11-7-10-9-5-3-4-6-12(9)16-13(10)14(11)2/h3-7H,1-2H3.
What are the key properties of 1-(3-methyl-[1]benzothiolo[2,3-b]pyrrol-2-yl)ethanone?
1-(3-methyl-[1]benzothiolo[2,3-b]pyrrol-2-yl)ethanone has a molecular weight of 229.30 g/mol, XLogP of 3.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-[1]benzothiolo[2,3-b]pyrrol-2-yl)ethanone is sourced from PubChem (CID 15915012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).