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

C22H21ClN2S — CID 56676588

IUPAC[3-chloro-6-[2-(1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)ethynyl]-1-benzothiophen-2-yl]methanamine
SMILESCC1c2cc(C#Cc3ccc4c(Cl)c(CN)sc4c3)ccc2CCN1C
InChIInChI=1S/C22H21ClN2S/c1-14-19-11-15(5-7-17(19)9-10-25(14)2)3-4-16-6-8-18-20(12-16)26-21(13-24)22(18)23/h5-8,11-12,14H,9-10,13,24H2,1-2H3
InChIKeyUYMZHKCKCWLNFW-UHFFFAOYSA-N
MW380.94 g/mol
LogP4.96
Rot. Bonds1

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

[3-chloro-6-[2-(1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)ethynyl]-1-benzothiophen-2-yl]methanamine (PubChem CID 56676588) has the molecular formula C22H21ClN2S and a molecular weight of 380.94 g/mol. Its IUPAC name is [3-chloro-6-[2-(1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)ethynyl]-1-benzothiophen-2-yl]methanamine.

Molecular Properties

Compound Name[3-chloro-6-[2-(1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)ethynyl]-1-benzothiophen-2-yl]methanamine
PubChem CID56676588
Molecular FormulaC22H21ClN2S
Molecular Weight380.94 g/mol
Exact Mass380.11
IUPAC Name[3-chloro-6-[2-(1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)ethynyl]-1-benzothiophen-2-yl]methanamine
SMILESCC1c2cc(C#Cc3ccc4c(Cl)c(CN)sc4c3)ccc2CCN1C
InChIInChI=1S/C22H21ClN2S/c1-14-19-11-15(5-7-17(19)9-10-25(14)2)3-4-16-6-8-18-20(12-16)26-21(13-24)22(18)23/h5-8,11-12,14H,9-10,13,24H2,1-2H3
InChIKeyUYMZHKCKCWLNFW-UHFFFAOYSA-N
XLogP4.96
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.94
LogP ≤ 54.96
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-(1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)ethynyl]-1-benzothiophen-2-yl]methanamine?
The IUPAC name of [3-chloro-6-[2-(1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)ethynyl]-1-benzothiophen-2-yl]methanamine (CID 56676588) is [3-chloro-6-[2-(1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)ethynyl]-1-benzothiophen-2-yl]methanamine.
What is the SMILES notation for [3-chloro-6-[2-(1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)ethynyl]-1-benzothiophen-2-yl]methanamine?
The canonical SMILES for [3-chloro-6-[2-(1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)ethynyl]-1-benzothiophen-2-yl]methanamine is CC1c2cc(C#Cc3ccc4c(Cl)c(CN)sc4c3)ccc2CCN1C.
What is the InChIKey of [3-chloro-6-[2-(1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)ethynyl]-1-benzothiophen-2-yl]methanamine?
The InChIKey is UYMZHKCKCWLNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2S/c1-14-19-11-15(5-7-17(19)9-10-25(14)2)3-4-16-6-8-18-20(12-16)26-21(13-24)22(18)23/h5-8,11-12,14H,9-10,13,24H2,1-2H3.
What are the key properties of [3-chloro-6-[2-(1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)ethynyl]-1-benzothiophen-2-yl]methanamine?
[3-chloro-6-[2-(1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)ethynyl]-1-benzothiophen-2-yl]methanamine has a molecular weight of 380.94 g/mol, XLogP of 4.96, 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-(1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)ethynyl]-1-benzothiophen-2-yl]methanamine is sourced from PubChem (CID 56676588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).