4-(1-benzothiophen-2-yl)-2-methyl-7-pyrrolidin-1-yl-3,4-dihydro-1H-isoquinoline

C22H24N2S — CID 11660289

IUPAC4-(1-benzothiophen-2-yl)-2-methyl-7-pyrrolidin-1-yl-3,4-dihydro-1H-isoquinoline
SMILESCN1Cc2cc(N3CCCC3)ccc2C(c2cc3ccccc3s2)C1
InChIInChI=1S/C22H24N2S/c1-23-14-17-12-18(24-10-4-5-11-24)8-9-19(17)20(15-23)22-13-16-6-2-3-7-21(16)25-22/h2-3,6-9,12-13,20H,4-5,10-11,14-15H2,1H3
InChIKeyZJEDITUWACTVKK-UHFFFAOYSA-N
MW348.52 g/mol
LogP5.08
Rot. Bonds2

About 4-(1-benzothiophen-2-yl)-2-methyl-7-pyrrolidin-1-yl-3,4-dihydro-1H-isoquinoline

4-(1-benzothiophen-2-yl)-2-methyl-7-pyrrolidin-1-yl-3,4-dihydro-1H-isoquinoline (PubChem CID 11660289) has the molecular formula C22H24N2S and a molecular weight of 348.52 g/mol. Its IUPAC name is 4-(1-benzothiophen-2-yl)-2-methyl-7-pyrrolidin-1-yl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name4-(1-benzothiophen-2-yl)-2-methyl-7-pyrrolidin-1-yl-3,4-dihydro-1H-isoquinoline
PubChem CID11660289
Molecular FormulaC22H24N2S
Molecular Weight348.52 g/mol
Exact Mass348.17
IUPAC Name4-(1-benzothiophen-2-yl)-2-methyl-7-pyrrolidin-1-yl-3,4-dihydro-1H-isoquinoline
SMILESCN1Cc2cc(N3CCCC3)ccc2C(c2cc3ccccc3s2)C1
InChIInChI=1S/C22H24N2S/c1-23-14-17-12-18(24-10-4-5-11-24)8-9-19(17)20(15-23)22-13-16-6-2-3-7-21(16)25-22/h2-3,6-9,12-13,20H,4-5,10-11,14-15H2,1H3
InChIKeyZJEDITUWACTVKK-UHFFFAOYSA-N
XLogP5.08
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.52
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-(1-benzothiophen-2-yl)-2-methyl-7-piperidin-1-yl-3,4-dihydro-1H-isoquinoline
CID 11588595
4-[4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]morpholine
CID 56942993
4-[4-(1-benzothiophen-2-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]morpholine
CID 68994725
4-[4-(1-benzothiophen-6-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]morpholine
CID 68994988
4-[(4R)-4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]morpholine
CID 118710582
1-(2-Phenyl-1-benzothiophen-3-yl)piperidine
CID 11208609
(1)Benzothieno(3,2-c)pyridine, 1,2,3,4-tetrahydro-2-(4-methylphenyl)-4-phenyl-, hydrochloride
CID 3053929
2-(3-Piperidin-1-yl-1-benzothiophen-2-yl)benzonitrile
CID 46228204
3-[3-(aminomethyl)-1-benzothiophen-2-yl]-N,N-dimethylaniline
CID 46228260
1-Dibenzothiophen-2-yl-2,3-dihydroindole
CID 168271083
1-dibenzothiophen-2-yl-3,4-dihydro-2H-quinoline
CID 168272893
1-Dibenzothiophen-2-ylpyrrolidine
CID 168285114

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-2-yl)-2-methyl-7-pyrrolidin-1-yl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 4-(1-benzothiophen-2-yl)-2-methyl-7-pyrrolidin-1-yl-3,4-dihydro-1H-isoquinoline (CID 11660289) is 4-(1-benzothiophen-2-yl)-2-methyl-7-pyrrolidin-1-yl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 4-(1-benzothiophen-2-yl)-2-methyl-7-pyrrolidin-1-yl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 4-(1-benzothiophen-2-yl)-2-methyl-7-pyrrolidin-1-yl-3,4-dihydro-1H-isoquinoline is CN1Cc2cc(N3CCCC3)ccc2C(c2cc3ccccc3s2)C1.
What is the InChIKey of 4-(1-benzothiophen-2-yl)-2-methyl-7-pyrrolidin-1-yl-3,4-dihydro-1H-isoquinoline?
The InChIKey is ZJEDITUWACTVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2S/c1-23-14-17-12-18(24-10-4-5-11-24)8-9-19(17)20(15-23)22-13-16-6-2-3-7-21(16)25-22/h2-3,6-9,12-13,20H,4-5,10-11,14-15H2,1H3.
What are the key properties of 4-(1-benzothiophen-2-yl)-2-methyl-7-pyrrolidin-1-yl-3,4-dihydro-1H-isoquinoline?
4-(1-benzothiophen-2-yl)-2-methyl-7-pyrrolidin-1-yl-3,4-dihydro-1H-isoquinoline has a molecular weight of 348.52 g/mol, XLogP of 5.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-2-yl)-2-methyl-7-pyrrolidin-1-yl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 11660289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).