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

C22H21ClN2S — CID 56666368

IUPAC[3-chloro-6-[2-(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)ethynyl]-1-benzothiophen-2-yl]methanamine
SMILESCCN1CCc2ccc(C#Cc3ccc4c(Cl)c(CN)sc4c3)cc2C1
InChIInChI=1S/C22H21ClN2S/c1-2-25-10-9-17-7-5-15(11-18(17)14-25)3-4-16-6-8-19-20(12-16)26-21(13-24)22(19)23/h5-8,11-12H,2,9-10,13-14,24H2,1H3
InChIKeyWGHVRMKOJCRJSN-UHFFFAOYSA-N
MW380.94 g/mol
LogP4.79
Rot. Bonds2

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

[3-chloro-6-[2-(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)ethynyl]-1-benzothiophen-2-yl]methanamine (PubChem CID 56666368) has the molecular formula C22H21ClN2S and a molecular weight of 380.94 g/mol. Its IUPAC name is [3-chloro-6-[2-(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)ethynyl]-1-benzothiophen-2-yl]methanamine.

Molecular Properties

Compound Name[3-chloro-6-[2-(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)ethynyl]-1-benzothiophen-2-yl]methanamine
PubChem CID56666368
Molecular FormulaC22H21ClN2S
Molecular Weight380.94 g/mol
Exact Mass380.11
IUPAC Name[3-chloro-6-[2-(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)ethynyl]-1-benzothiophen-2-yl]methanamine
SMILESCCN1CCc2ccc(C#Cc3ccc4c(Cl)c(CN)sc4c3)cc2C1
InChIInChI=1S/C22H21ClN2S/c1-2-25-10-9-17-7-5-15(11-18(17)14-25)3-4-16-6-8-19-20(12-16)26-21(13-24)22(19)23/h5-8,11-12H,2,9-10,13-14,24H2,1H3
InChIKeyWGHVRMKOJCRJSN-UHFFFAOYSA-N
XLogP4.79
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.94
LogP ≤ 54.79
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-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)ethynyl]-1-benzothiophen-2-yl]methanamine?
The IUPAC name of [3-chloro-6-[2-(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)ethynyl]-1-benzothiophen-2-yl]methanamine (CID 56666368) is [3-chloro-6-[2-(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)ethynyl]-1-benzothiophen-2-yl]methanamine.
What is the SMILES notation for [3-chloro-6-[2-(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)ethynyl]-1-benzothiophen-2-yl]methanamine?
The canonical SMILES for [3-chloro-6-[2-(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)ethynyl]-1-benzothiophen-2-yl]methanamine is CCN1CCc2ccc(C#Cc3ccc4c(Cl)c(CN)sc4c3)cc2C1.
What is the InChIKey of [3-chloro-6-[2-(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)ethynyl]-1-benzothiophen-2-yl]methanamine?
The InChIKey is WGHVRMKOJCRJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2S/c1-2-25-10-9-17-7-5-15(11-18(17)14-25)3-4-16-6-8-19-20(12-16)26-21(13-24)22(19)23/h5-8,11-12H,2,9-10,13-14,24H2,1H3.
What are the key properties of [3-chloro-6-[2-(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)ethynyl]-1-benzothiophen-2-yl]methanamine?
[3-chloro-6-[2-(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)ethynyl]-1-benzothiophen-2-yl]methanamine has a molecular weight of 380.94 g/mol, XLogP of 4.79, 2 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-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)ethynyl]-1-benzothiophen-2-yl]methanamine is sourced from PubChem (CID 56666368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).