2-benzyl-3,4-dihydro-1H-[1]benzothiolo[2,3-h]isoquinoline;hydrochloride

C22H20ClNS — CID 45259295

IUPAC2-benzyl-3,4-dihydro-1H-[1]benzothiolo[2,3-h]isoquinoline;hydrochloride
SMILESCl.c1ccc(CN2CCc3ccc4sc5ccccc5c4c3C2)cc1
InChIInChI=1S/C22H19NS.ClH/c1-2-6-16(7-3-1)14-23-13-12-17-10-11-21-22(19(17)15-23)18-8-4-5-9-20(18)24-21;/h1-11H,12-15H2;1H
InChIKeyQLDGVDZAPBJRPM-UHFFFAOYSA-N
MW365.93 g/mol
LogP6.03
Rot. Bonds2

About 2-benzyl-3,4-dihydro-1H-[1]benzothiolo[2,3-h]isoquinoline;hydrochloride

2-benzyl-3,4-dihydro-1H-[1]benzothiolo[2,3-h]isoquinoline;hydrochloride (PubChem CID 45259295) has the molecular formula C22H20ClNS and a molecular weight of 365.93 g/mol. Its IUPAC name is 2-benzyl-3,4-dihydro-1H-[1]benzothiolo[2,3-h]isoquinoline;hydrochloride.

Molecular Properties

Compound Name2-benzyl-3,4-dihydro-1H-[1]benzothiolo[2,3-h]isoquinoline;hydrochloride
PubChem CID45259295
Molecular FormulaC22H20ClNS
Molecular Weight365.93 g/mol
Exact Mass365.10
IUPAC Name2-benzyl-3,4-dihydro-1H-[1]benzothiolo[2,3-h]isoquinoline;hydrochloride
SMILESCl.c1ccc(CN2CCc3ccc4sc5ccccc5c4c3C2)cc1
InChIInChI=1S/C22H19NS.ClH/c1-2-6-16(7-3-1)14-23-13-12-17-10-11-21-22(19(17)15-23)18-8-4-5-9-20(18)24-21;/h1-11H,12-15H2;1H
InChIKeyQLDGVDZAPBJRPM-UHFFFAOYSA-N
XLogP6.03
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.93
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3,4-dihydro-1H-[1]benzothiolo[2,3-h]isoquinoline;hydrochloride?
The IUPAC name of 2-benzyl-3,4-dihydro-1H-[1]benzothiolo[2,3-h]isoquinoline;hydrochloride (CID 45259295) is 2-benzyl-3,4-dihydro-1H-[1]benzothiolo[2,3-h]isoquinoline;hydrochloride.
What is the SMILES notation for 2-benzyl-3,4-dihydro-1H-[1]benzothiolo[2,3-h]isoquinoline;hydrochloride?
The canonical SMILES for 2-benzyl-3,4-dihydro-1H-[1]benzothiolo[2,3-h]isoquinoline;hydrochloride is Cl.c1ccc(CN2CCc3ccc4sc5ccccc5c4c3C2)cc1.
What is the InChIKey of 2-benzyl-3,4-dihydro-1H-[1]benzothiolo[2,3-h]isoquinoline;hydrochloride?
The InChIKey is QLDGVDZAPBJRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NS.ClH/c1-2-6-16(7-3-1)14-23-13-12-17-10-11-21-22(19(17)15-23)18-8-4-5-9-20(18)24-21;/h1-11H,12-15H2;1H.
What are the key properties of 2-benzyl-3,4-dihydro-1H-[1]benzothiolo[2,3-h]isoquinoline;hydrochloride?
2-benzyl-3,4-dihydro-1H-[1]benzothiolo[2,3-h]isoquinoline;hydrochloride has a molecular weight of 365.93 g/mol, XLogP of 6.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3,4-dihydro-1H-[1]benzothiolo[2,3-h]isoquinoline;hydrochloride is sourced from PubChem (CID 45259295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).