2-methyl-1-thiophen-2-yl-3,4-dihydroisoquinolin-2-ium

C14H14NS+ — CID 10665869

IUPAC2-methyl-1-thiophen-2-yl-3,4-dihydroisoquinolin-2-ium
SMILESC[N+]1=C(c2cccs2)c2ccccc2CC1
InChIInChI=1S/C14H14NS/c1-15-9-8-11-5-2-3-6-12(11)14(15)13-7-4-10-16-13/h2-7,10H,8-9H2,1H3/q+1
InChIKeySCRCMNJSGVMEEB-UHFFFAOYSA-N
MW228.34 g/mol
LogP2.78
Rot. Bonds1

About 2-methyl-1-thiophen-2-yl-3,4-dihydroisoquinolin-2-ium

2-methyl-1-thiophen-2-yl-3,4-dihydroisoquinolin-2-ium (PubChem CID 10665869) has the molecular formula C14H14NS+ and a molecular weight of 228.34 g/mol. Its IUPAC name is 2-methyl-1-thiophen-2-yl-3,4-dihydroisoquinolin-2-ium.

Molecular Properties

Compound Name2-methyl-1-thiophen-2-yl-3,4-dihydroisoquinolin-2-ium
PubChem CID10665869
Molecular FormulaC14H14NS+
Molecular Weight228.34 g/mol
Exact Mass228.08
IUPAC Name2-methyl-1-thiophen-2-yl-3,4-dihydroisoquinolin-2-ium
SMILESC[N+]1=C(c2cccs2)c2ccccc2CC1
InChIInChI=1S/C14H14NS/c1-15-9-8-11-5-2-3-6-12(11)14(15)13-7-4-10-16-13/h2-7,10H,8-9H2,1H3/q+1
InChIKeySCRCMNJSGVMEEB-UHFFFAOYSA-N
XLogP2.78
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-thiophen-2-yl-3,4-dihydroisoquinolin-2-ium?
The IUPAC name of 2-methyl-1-thiophen-2-yl-3,4-dihydroisoquinolin-2-ium (CID 10665869) is 2-methyl-1-thiophen-2-yl-3,4-dihydroisoquinolin-2-ium.
What is the SMILES notation for 2-methyl-1-thiophen-2-yl-3,4-dihydroisoquinolin-2-ium?
The canonical SMILES for 2-methyl-1-thiophen-2-yl-3,4-dihydroisoquinolin-2-ium is C[N+]1=C(c2cccs2)c2ccccc2CC1.
What is the InChIKey of 2-methyl-1-thiophen-2-yl-3,4-dihydroisoquinolin-2-ium?
The InChIKey is SCRCMNJSGVMEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14NS/c1-15-9-8-11-5-2-3-6-12(11)14(15)13-7-4-10-16-13/h2-7,10H,8-9H2,1H3/q+1.
What are the key properties of 2-methyl-1-thiophen-2-yl-3,4-dihydroisoquinolin-2-ium?
2-methyl-1-thiophen-2-yl-3,4-dihydroisoquinolin-2-ium has a molecular weight of 228.34 g/mol, XLogP of 2.78, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-thiophen-2-yl-3,4-dihydroisoquinolin-2-ium is sourced from PubChem (CID 10665869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).