[3-chloro-6-[2-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)ethynyl]-1-benzothiophen-2-yl]methanamine

C21H19ClN2S — CID 56679936

IUPAC[3-chloro-6-[2-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)ethynyl]-1-benzothiophen-2-yl]methanamine
SMILESCN1CCc2ccc(C#Cc3ccc4c(Cl)c(CN)sc4c3)cc2C1
InChIInChI=1S/C21H19ClN2S/c1-24-9-8-16-6-4-14(10-17(16)13-24)2-3-15-5-7-18-19(11-15)25-20(12-23)21(18)22/h4-7,10-11H,8-9,12-13,23H2,1H3
InChIKeyGIVUPRNLMTVSBP-UHFFFAOYSA-N
MW366.92 g/mol
LogP4.40
Rot. Bonds1

About [3-chloro-6-[2-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)ethynyl]-1-benzothiophen-2-yl]methanamine

[3-chloro-6-[2-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)ethynyl]-1-benzothiophen-2-yl]methanamine (PubChem CID 56679936) has the molecular formula C21H19ClN2S and a molecular weight of 366.92 g/mol. Its IUPAC name is [3-chloro-6-[2-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)ethynyl]-1-benzothiophen-2-yl]methanamine.

Molecular Properties

Compound Name[3-chloro-6-[2-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)ethynyl]-1-benzothiophen-2-yl]methanamine
PubChem CID56679936
Molecular FormulaC21H19ClN2S
Molecular Weight366.92 g/mol
Exact Mass366.10
IUPAC Name[3-chloro-6-[2-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)ethynyl]-1-benzothiophen-2-yl]methanamine
SMILESCN1CCc2ccc(C#Cc3ccc4c(Cl)c(CN)sc4c3)cc2C1
InChIInChI=1S/C21H19ClN2S/c1-24-9-8-16-6-4-14(10-17(16)13-24)2-3-15-5-7-18-19(11-15)25-20(12-23)21(18)22/h4-7,10-11H,8-9,12-13,23H2,1H3
InChIKeyGIVUPRNLMTVSBP-UHFFFAOYSA-N
XLogP4.40
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.92
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-6-[2-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)ethynyl]-1-benzothiophen-2-yl]methanamine?
The IUPAC name of [3-chloro-6-[2-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)ethynyl]-1-benzothiophen-2-yl]methanamine (CID 56679936) is [3-chloro-6-[2-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)ethynyl]-1-benzothiophen-2-yl]methanamine.
What is the SMILES notation for [3-chloro-6-[2-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)ethynyl]-1-benzothiophen-2-yl]methanamine?
The canonical SMILES for [3-chloro-6-[2-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)ethynyl]-1-benzothiophen-2-yl]methanamine is CN1CCc2ccc(C#Cc3ccc4c(Cl)c(CN)sc4c3)cc2C1.
What is the InChIKey of [3-chloro-6-[2-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)ethynyl]-1-benzothiophen-2-yl]methanamine?
The InChIKey is GIVUPRNLMTVSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2S/c1-24-9-8-16-6-4-14(10-17(16)13-24)2-3-15-5-7-18-19(11-15)25-20(12-23)21(18)22/h4-7,10-11H,8-9,12-13,23H2,1H3.
What are the key properties of [3-chloro-6-[2-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)ethynyl]-1-benzothiophen-2-yl]methanamine?
[3-chloro-6-[2-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)ethynyl]-1-benzothiophen-2-yl]methanamine has a molecular weight of 366.92 g/mol, XLogP of 4.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-6-[2-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)ethynyl]-1-benzothiophen-2-yl]methanamine is sourced from PubChem (CID 56679936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).