2-(2-chloro-2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline

C15H16ClNS — CID 82215020

IUPAC2-(2-chloro-2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline
SMILESClC(CN1CCc2ccccc2C1)c1cccs1
InChIInChI=1S/C15H16ClNS/c16-14(15-6-3-9-18-15)11-17-8-7-12-4-1-2-5-13(12)10-17/h1-6,9,14H,7-8,10-11H2
InChIKeyVXMJRGXEVMXXSI-UHFFFAOYSA-N
MW277.82 g/mol
LogP4.09
Rot. Bonds3

About 2-(2-chloro-2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline

2-(2-chloro-2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 82215020) has the molecular formula C15H16ClNS and a molecular weight of 277.82 g/mol. Its IUPAC name is 2-(2-chloro-2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(2-chloro-2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline
PubChem CID82215020
Molecular FormulaC15H16ClNS
Molecular Weight277.82 g/mol
Exact Mass277.07
IUPAC Name2-(2-chloro-2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline
SMILESClC(CN1CCc2ccccc2C1)c1cccs1
InChIInChI=1S/C15H16ClNS/c16-14(15-6-3-9-18-15)11-17-8-7-12-4-1-2-5-13(12)10-17/h1-6,9,14H,7-8,10-11H2
InChIKeyVXMJRGXEVMXXSI-UHFFFAOYSA-N
XLogP4.09
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.82
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(2-chloro-2-phenylethyl)-3,4-dihydro-1H-isoquinoline
CID 82214226
2-[2-chloro-2-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isoquinoline
CID 82214268
(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanenitrile
CID 39161361
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 39238520
3-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenoxy]-N-methyl-3-thiophen-2-ylpropan-1-amine
CID 138560331
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111331083
1-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-3-(thiophen-2-ylmethyl)urea
CID 131904680
4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylbutan-1-amine
CID 142598065
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]benzenesulfonamide
CID 18577861
(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanoic acid
CID 93107764
3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanamide
CID 82079357
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3,4-dihydro-1H-isoquinoline;dihydrobromide
CID 131883166

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(2-chloro-2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline (CID 82215020) is 2-(2-chloro-2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(2-chloro-2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(2-chloro-2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline is ClC(CN1CCc2ccccc2C1)c1cccs1.
What is the InChIKey of 2-(2-chloro-2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is VXMJRGXEVMXXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNS/c16-14(15-6-3-9-18-15)11-17-8-7-12-4-1-2-5-13(12)10-17/h1-6,9,14H,7-8,10-11H2.
What are the key properties of 2-(2-chloro-2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline?
2-(2-chloro-2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 277.82 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 82215020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).