6-[(3-chloro-1-benzothiophen-2-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

C16H19ClN2S — CID 102682137

IUPAC6-[(3-chloro-1-benzothiophen-2-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESClc1c(CN2CC3CCCNC3C2)sc2ccccc12
InChIInChI=1S/C16H19ClN2S/c17-16-12-5-1-2-6-14(12)20-15(16)10-19-8-11-4-3-7-18-13(11)9-19/h1-2,5-6,11,13,18H,3-4,7-10H2
InChIKeyMPYODOVJOGZEPO-UHFFFAOYSA-N
MW306.86 g/mol
LogP3.74
Rot. Bonds2

About 6-[(3-chloro-1-benzothiophen-2-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

6-[(3-chloro-1-benzothiophen-2-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 102682137) has the molecular formula C16H19ClN2S and a molecular weight of 306.86 g/mol. Its IUPAC name is 6-[(3-chloro-1-benzothiophen-2-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name6-[(3-chloro-1-benzothiophen-2-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID102682137
Molecular FormulaC16H19ClN2S
Molecular Weight306.86 g/mol
Exact Mass306.10
IUPAC Name6-[(3-chloro-1-benzothiophen-2-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESClc1c(CN2CC3CCCNC3C2)sc2ccccc12
InChIInChI=1S/C16H19ClN2S/c17-16-12-5-1-2-6-14(12)20-15(16)10-19-8-11-4-3-7-18-13(11)9-19/h1-2,5-6,11,13,18H,3-4,7-10H2
InChIKeyMPYODOVJOGZEPO-UHFFFAOYSA-N
XLogP3.74
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.86
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-[(3-chloro-1-benzothiophen-2-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine 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

6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 11356376
(4aS,7aS)-6-[(2,6-dichlorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 113346114
6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;dihydrochloride
CID 44890942
(4aS,7aS)-6-[(2-chloro-6-fluorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 113346138
4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)isoquinoline
CID 102678718
(4aS,7aS)-6-[(3-chloro-2-fluorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 103887157
3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-1-methylindazole
CID 103887087
(3S,4R)-1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 134709169
6-[(3,5-difluorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102682641
N-[(3aS,5R,6R,7aR)-2-[(3-chloro-1-benzothiophen-2-yl)methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172668222
6-[(2-methoxyphenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678572
6-[(6-methyl-2-pyridinyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102682282

Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-1-benzothiophen-2-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of 6-[(3-chloro-1-benzothiophen-2-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 102682137) is 6-[(3-chloro-1-benzothiophen-2-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for 6-[(3-chloro-1-benzothiophen-2-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for 6-[(3-chloro-1-benzothiophen-2-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is Clc1c(CN2CC3CCCNC3C2)sc2ccccc12.
What is the InChIKey of 6-[(3-chloro-1-benzothiophen-2-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is MPYODOVJOGZEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2S/c17-16-12-5-1-2-6-14(12)20-15(16)10-19-8-11-4-3-7-18-13(11)9-19/h1-2,5-6,11,13,18H,3-4,7-10H2.
What are the key properties of 6-[(3-chloro-1-benzothiophen-2-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
6-[(3-chloro-1-benzothiophen-2-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 306.86 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chloro-1-benzothiophen-2-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 102682137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).