N-(3-oxo-1,2-dihydroisoindol-4-yl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide

C21H16N2O2S — CID 99578371

IUPACN-(3-oxo-1,2-dihydroisoindol-4-yl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
SMILESO=C(Nc1cccc2c1C(=O)NC2)c1cc2c(s1)-c1ccccc1CC2
InChIInChI=1S/C21H16N2O2S/c24-20(23-16-7-3-5-14-11-22-21(25)18(14)16)17-10-13-9-8-12-4-1-2-6-15(12)19(13)26-17/h1-7,10H,8-9,11H2,(H,22,25)(H,23,24)
InChIKeyVKNRYBITJHKWBD-UHFFFAOYSA-N
MW360.44 g/mol
LogP4.01
Rot. Bonds2

About N-(3-oxo-1,2-dihydroisoindol-4-yl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide

N-(3-oxo-1,2-dihydroisoindol-4-yl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide (PubChem CID 99578371) has the molecular formula C21H16N2O2S and a molecular weight of 360.44 g/mol. Its IUPAC name is N-(3-oxo-1,2-dihydroisoindol-4-yl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide.

Molecular Properties

Compound NameN-(3-oxo-1,2-dihydroisoindol-4-yl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
PubChem CID99578371
Molecular FormulaC21H16N2O2S
Molecular Weight360.44 g/mol
Exact Mass360.09
IUPAC NameN-(3-oxo-1,2-dihydroisoindol-4-yl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
SMILESO=C(Nc1cccc2c1C(=O)NC2)c1cc2c(s1)-c1ccccc1CC2
InChIInChI=1S/C21H16N2O2S/c24-20(23-16-7-3-5-14-11-22-21(25)18(14)16)17-10-13-9-8-12-4-1-2-6-15(12)19(13)26-17/h1-7,10H,8-9,11H2,(H,22,25)(H,23,24)
InChIKeyVKNRYBITJHKWBD-UHFFFAOYSA-N
XLogP4.01
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-(3-oxo-1,2-dihydroisoindol-4-yl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide with MolForge

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Related Compounds

N-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 1490444
4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide
CID 2826309
N-(4-acetamidophenyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 8701361
4,5-dihydrobenzo[g][1]benzothiole-2-carbonylsulfamic acid
CID 137370062
N-(4-methyl-2-pyridinyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 35027260
N-(3-hydroxy-2-pyridinyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 18109304
N-[2-(3-amino-3-oxopropoxy)phenyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 60530751
N-(2-carbamoyl-4,5-dimethoxyphenyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 60602188
2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)propanediamide
CID 134024021
N'-methylsulfonyl-4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide
CID 3683314
N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 55729990
N-(4-pyrimidin-2-yloxyphenyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 55825894

Frequently Asked Questions

What is the IUPAC name of N-(3-oxo-1,2-dihydroisoindol-4-yl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The IUPAC name of N-(3-oxo-1,2-dihydroisoindol-4-yl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide (CID 99578371) is N-(3-oxo-1,2-dihydroisoindol-4-yl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide.
What is the SMILES notation for N-(3-oxo-1,2-dihydroisoindol-4-yl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The canonical SMILES for N-(3-oxo-1,2-dihydroisoindol-4-yl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide is O=C(Nc1cccc2c1C(=O)NC2)c1cc2c(s1)-c1ccccc1CC2.
What is the InChIKey of N-(3-oxo-1,2-dihydroisoindol-4-yl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The InChIKey is VKNRYBITJHKWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O2S/c24-20(23-16-7-3-5-14-11-22-21(25)18(14)16)17-10-13-9-8-12-4-1-2-6-15(12)19(13)26-17/h1-7,10H,8-9,11H2,(H,22,25)(H,23,24).
What are the key properties of N-(3-oxo-1,2-dihydroisoindol-4-yl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
N-(3-oxo-1,2-dihydroisoindol-4-yl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide has a molecular weight of 360.44 g/mol, XLogP of 4.01, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-oxo-1,2-dihydroisoindol-4-yl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide is sourced from PubChem (CID 99578371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).