[3-chloro-6-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl]-1-benzothiophen-2-yl]methanamine

C20H17ClN2S — CID 53357591

IUPAC[3-chloro-6-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl]-1-benzothiophen-2-yl]methanamine
SMILESNCc1sc2cc(C#Cc3ccc4c(c3)CNCC4)ccc2c1Cl
InChIInChI=1S/C20H17ClN2S/c21-20-17-6-4-14(10-18(17)24-19(20)11-22)2-1-13-3-5-15-7-8-23-12-16(15)9-13/h3-6,9-10,23H,7-8,11-12,22H2
InChIKeyYUCPZSNUILZADE-UHFFFAOYSA-N
MW352.89 g/mol
LogP4.06
Rot. Bonds1

About [3-chloro-6-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl]-1-benzothiophen-2-yl]methanamine

[3-chloro-6-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl]-1-benzothiophen-2-yl]methanamine (PubChem CID 53357591) has the molecular formula C20H17ClN2S and a molecular weight of 352.89 g/mol. Its IUPAC name is [3-chloro-6-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl]-1-benzothiophen-2-yl]methanamine.

Molecular Properties

Compound Name[3-chloro-6-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl]-1-benzothiophen-2-yl]methanamine
PubChem CID53357591
Molecular FormulaC20H17ClN2S
Molecular Weight352.89 g/mol
Exact Mass352.08
IUPAC Name[3-chloro-6-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl]-1-benzothiophen-2-yl]methanamine
SMILESNCc1sc2cc(C#Cc3ccc4c(c3)CNCC4)ccc2c1Cl
InChIInChI=1S/C20H17ClN2S/c21-20-17-6-4-14(10-18(17)24-19(20)11-22)2-1-13-3-5-15-7-8-23-12-16(15)9-13/h3-6,9-10,23H,7-8,11-12,22H2
InChIKeyYUCPZSNUILZADE-UHFFFAOYSA-N
XLogP4.06
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.89
LogP ≤ 54.06
H-Bond Donors ≤ 52
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-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl]-1-benzothiophen-2-yl]methanamine?
The IUPAC name of [3-chloro-6-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl]-1-benzothiophen-2-yl]methanamine (CID 53357591) is [3-chloro-6-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl]-1-benzothiophen-2-yl]methanamine.
What is the SMILES notation for [3-chloro-6-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl]-1-benzothiophen-2-yl]methanamine?
The canonical SMILES for [3-chloro-6-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl]-1-benzothiophen-2-yl]methanamine is NCc1sc2cc(C#Cc3ccc4c(c3)CNCC4)ccc2c1Cl.
What is the InChIKey of [3-chloro-6-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl]-1-benzothiophen-2-yl]methanamine?
The InChIKey is YUCPZSNUILZADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2S/c21-20-17-6-4-14(10-18(17)24-19(20)11-22)2-1-13-3-5-15-7-8-23-12-16(15)9-13/h3-6,9-10,23H,7-8,11-12,22H2.
What are the key properties of [3-chloro-6-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl]-1-benzothiophen-2-yl]methanamine?
[3-chloro-6-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl]-1-benzothiophen-2-yl]methanamine has a molecular weight of 352.89 g/mol, XLogP of 4.06, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-6-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl]-1-benzothiophen-2-yl]methanamine is sourced from PubChem (CID 53357591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).