4,5-dihydrobenzo[g][1]benzothiol-2-yl-(2-pyridin-3-ylpyrrolidin-1-yl)methanone

C22H20N2OS — CID 42921875

IUPAC4,5-dihydrobenzo[g][1]benzothiol-2-yl-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
SMILESO=C(c1cc2c(s1)-c1ccccc1CC2)N1CCCC1c1cccnc1
InChIInChI=1S/C22H20N2OS/c25-22(24-12-4-8-19(24)17-6-3-11-23-14-17)20-13-16-10-9-15-5-1-2-7-18(15)21(16)26-20/h1-3,5-7,11,13-14,19H,4,8-10,12H2
InChIKeyCOYPIASMGSKTGQ-UHFFFAOYSA-N
MW360.48 g/mol
LogP4.89
Rot. Bonds2

About 4,5-dihydrobenzo[g][1]benzothiol-2-yl-(2-pyridin-3-ylpyrrolidin-1-yl)methanone

4,5-dihydrobenzo[g][1]benzothiol-2-yl-(2-pyridin-3-ylpyrrolidin-1-yl)methanone (PubChem CID 42921875) has the molecular formula C22H20N2OS and a molecular weight of 360.48 g/mol. Its IUPAC name is 4,5-dihydrobenzo[g][1]benzothiol-2-yl-(2-pyridin-3-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name4,5-dihydrobenzo[g][1]benzothiol-2-yl-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
PubChem CID42921875
Molecular FormulaC22H20N2OS
Molecular Weight360.48 g/mol
Exact Mass360.13
IUPAC Name4,5-dihydrobenzo[g][1]benzothiol-2-yl-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
SMILESO=C(c1cc2c(s1)-c1ccccc1CC2)N1CCCC1c1cccnc1
InChIInChI=1S/C22H20N2OS/c25-22(24-12-4-8-19(24)17-6-3-11-23-14-17)20-13-16-10-9-15-5-1-2-7-18(15)21(16)26-20/h1-3,5-7,11,13-14,19H,4,8-10,12H2
InChIKeyCOYPIASMGSKTGQ-UHFFFAOYSA-N
XLogP4.89
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4,5-dihydrobenzo[g][1]benzothiol-2-yl-(2-pyridin-3-ylpyrrolidin-1-yl)methanone with MolForge

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Related Compounds

(2-methylphenyl)-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 110871555
(4-chloro-1-benzothiophen-2-yl)-(2-pyridin-3-ylpiperidin-1-yl)methanone
CID 162901549
(4-chloro-1-benzothiophen-2-yl)-[(2S)-2-pyridin-3-ylpiperidin-1-yl]methanone
CID 127252874
(2,4-dimethyl-1,3-thiazol-5-yl)-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 136551647
(3,4-dichlorophenyl)-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 110867001
[4-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 51144850
(3-iodophenyl)-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 60697684
(3,5-dichloro-4-methylphenyl)-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]methanone
CID 97207892
(3,5-dimethoxyphenyl)-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 110867000
2-pyridin-3-ylpiperidine-1-carboxylic acid
CID 67067085
[5-(2-chlorophenyl)furan-2-yl]-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 70780277
(2-amino-1,3-benzothiazol-5-yl)-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 155494071

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydrobenzo[g][1]benzothiol-2-yl-(2-pyridin-3-ylpyrrolidin-1-yl)methanone?
The IUPAC name of 4,5-dihydrobenzo[g][1]benzothiol-2-yl-(2-pyridin-3-ylpyrrolidin-1-yl)methanone (CID 42921875) is 4,5-dihydrobenzo[g][1]benzothiol-2-yl-(2-pyridin-3-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for 4,5-dihydrobenzo[g][1]benzothiol-2-yl-(2-pyridin-3-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for 4,5-dihydrobenzo[g][1]benzothiol-2-yl-(2-pyridin-3-ylpyrrolidin-1-yl)methanone is O=C(c1cc2c(s1)-c1ccccc1CC2)N1CCCC1c1cccnc1.
What is the InChIKey of 4,5-dihydrobenzo[g][1]benzothiol-2-yl-(2-pyridin-3-ylpyrrolidin-1-yl)methanone?
The InChIKey is COYPIASMGSKTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2OS/c25-22(24-12-4-8-19(24)17-6-3-11-23-14-17)20-13-16-10-9-15-5-1-2-7-18(15)21(16)26-20/h1-3,5-7,11,13-14,19H,4,8-10,12H2.
What are the key properties of 4,5-dihydrobenzo[g][1]benzothiol-2-yl-(2-pyridin-3-ylpyrrolidin-1-yl)methanone?
4,5-dihydrobenzo[g][1]benzothiol-2-yl-(2-pyridin-3-ylpyrrolidin-1-yl)methanone has a molecular weight of 360.48 g/mol, XLogP of 4.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydrobenzo[g][1]benzothiol-2-yl-(2-pyridin-3-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 42921875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).