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

C23H23ClN2S — CID 56669778

IUPAC[3-chloro-6-[2-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethynyl]-1-benzothiophen-2-yl]methanamine
SMILESCC(C)N1CCc2ccc(C#Cc3ccc4c(Cl)c(CN)sc4c3)cc2C1
InChIInChI=1S/C23H23ClN2S/c1-15(2)26-10-9-18-7-5-16(11-19(18)14-26)3-4-17-6-8-20-21(12-17)27-22(13-25)23(20)24/h5-8,11-12,15H,9-10,13-14,25H2,1-2H3
InChIKeyUVIFBPNHMHJDLC-UHFFFAOYSA-N
MW394.97 g/mol
LogP5.18
Rot. Bonds2

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

[3-chloro-6-[2-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethynyl]-1-benzothiophen-2-yl]methanamine (PubChem CID 56669778) has the molecular formula C23H23ClN2S and a molecular weight of 394.97 g/mol. Its IUPAC name is [3-chloro-6-[2-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethynyl]-1-benzothiophen-2-yl]methanamine.

Molecular Properties

Compound Name[3-chloro-6-[2-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethynyl]-1-benzothiophen-2-yl]methanamine
PubChem CID56669778
Molecular FormulaC23H23ClN2S
Molecular Weight394.97 g/mol
Exact Mass394.13
IUPAC Name[3-chloro-6-[2-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethynyl]-1-benzothiophen-2-yl]methanamine
SMILESCC(C)N1CCc2ccc(C#Cc3ccc4c(Cl)c(CN)sc4c3)cc2C1
InChIInChI=1S/C23H23ClN2S/c1-15(2)26-10-9-18-7-5-16(11-19(18)14-26)3-4-17-6-8-20-21(12-17)27-22(13-25)23(20)24/h5-8,11-12,15H,9-10,13-14,25H2,1-2H3
InChIKeyUVIFBPNHMHJDLC-UHFFFAOYSA-N
XLogP5.18
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.97
LogP ≤ 55.18
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-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethynyl]-1-benzothiophen-2-yl]methanamine?
The IUPAC name of [3-chloro-6-[2-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethynyl]-1-benzothiophen-2-yl]methanamine (CID 56669778) is [3-chloro-6-[2-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethynyl]-1-benzothiophen-2-yl]methanamine.
What is the SMILES notation for [3-chloro-6-[2-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethynyl]-1-benzothiophen-2-yl]methanamine?
The canonical SMILES for [3-chloro-6-[2-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethynyl]-1-benzothiophen-2-yl]methanamine is CC(C)N1CCc2ccc(C#Cc3ccc4c(Cl)c(CN)sc4c3)cc2C1.
What is the InChIKey of [3-chloro-6-[2-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethynyl]-1-benzothiophen-2-yl]methanamine?
The InChIKey is UVIFBPNHMHJDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2S/c1-15(2)26-10-9-18-7-5-16(11-19(18)14-26)3-4-17-6-8-20-21(12-17)27-22(13-25)23(20)24/h5-8,11-12,15H,9-10,13-14,25H2,1-2H3.
What are the key properties of [3-chloro-6-[2-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethynyl]-1-benzothiophen-2-yl]methanamine?
[3-chloro-6-[2-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethynyl]-1-benzothiophen-2-yl]methanamine has a molecular weight of 394.97 g/mol, XLogP of 5.18, 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-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethynyl]-1-benzothiophen-2-yl]methanamine is sourced from PubChem (CID 56669778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).