1-isoquinolin-3-yl-[1]benzothiolo[2,3-c]pyridine

C20H12N2S — CID 168745873

IUPAC1-isoquinolin-3-yl-[1]benzothiolo[2,3-c]pyridine
SMILESc1ccc2cc(-c3nccc4c3sc3ccccc34)ncc2c1
InChIInChI=1S/C20H12N2S/c1-2-6-14-12-22-17(11-13(14)5-1)19-20-16(9-10-21-19)15-7-3-4-8-18(15)23-20/h1-12H
InChIKeyQUXLRVKINGIRIA-UHFFFAOYSA-N
MW312.40 g/mol
LogP5.66
Rot. Bonds1

About 1-isoquinolin-3-yl-[1]benzothiolo[2,3-c]pyridine

1-isoquinolin-3-yl-[1]benzothiolo[2,3-c]pyridine (PubChem CID 168745873) has the molecular formula C20H12N2S and a molecular weight of 312.40 g/mol. Its IUPAC name is 1-isoquinolin-3-yl-[1]benzothiolo[2,3-c]pyridine.

Molecular Properties

Compound Name1-isoquinolin-3-yl-[1]benzothiolo[2,3-c]pyridine
PubChem CID168745873
Molecular FormulaC20H12N2S
Molecular Weight312.40 g/mol
Exact Mass312.07
IUPAC Name1-isoquinolin-3-yl-[1]benzothiolo[2,3-c]pyridine
SMILESc1ccc2cc(-c3nccc4c3sc3ccccc34)ncc2c1
InChIInChI=1S/C20H12N2S/c1-2-6-14-12-22-17(11-13(14)5-1)19-20-16(9-10-21-19)15-7-3-4-8-18(15)23-20/h1-12H
InChIKeyQUXLRVKINGIRIA-UHFFFAOYSA-N
XLogP5.66
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.40
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinolin-3-yl]-[1]benzothiolo[2,3-c]pyridine
CID 168746133
1-naphthalen-2-yl-[1]benzothiolo[2,3-c]pyridine
CID 176651602
1-(2,6-naphthyridin-3-yl)-[1]benzothiolo[3,2-c]pyridine
CID 168746343
1-[2-(2-phenylphenyl)phenyl]-[1]benzothiolo[2,3-c]pyridine
CID 155101157
12-isoquinolin-3-yl-8-thia-3,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
CID 168746653
12-isoquinolin-3-yl-8-thia-4,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
CID 168746887
3-[7-(3-phenylphenyl)dibenzothiophen-4-yl]isoquinoline
CID 166577401
5-isoquinolin-3-yl-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 168745971
1-(9,10-dinaphthalen-2-yl-6,7-dihydroanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine
CID 170007448
11-isoquinolin-3-yl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 168747147
1-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)naphthalen-1-yl]-[1]benzothiolo[2,3-c]pyridine;1-[6-(9,10-dinaphthalen-2-ylanthracen-2-yl)naphthalen-2-yl]-[1]benzothiolo[2,3-c]pyridine;1-(9,10-diphenylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine
CID 158257639
4-([1]benzothiolo[2,3-b]pyridin-2-yl)-N,N-bis(4-isoquinolin-3-ylphenyl)aniline
CID 168765745

Frequently Asked Questions

What is the IUPAC name of 1-isoquinolin-3-yl-[1]benzothiolo[2,3-c]pyridine?
The IUPAC name of 1-isoquinolin-3-yl-[1]benzothiolo[2,3-c]pyridine (CID 168745873) is 1-isoquinolin-3-yl-[1]benzothiolo[2,3-c]pyridine.
What is the SMILES notation for 1-isoquinolin-3-yl-[1]benzothiolo[2,3-c]pyridine?
The canonical SMILES for 1-isoquinolin-3-yl-[1]benzothiolo[2,3-c]pyridine is c1ccc2cc(-c3nccc4c3sc3ccccc34)ncc2c1.
What is the InChIKey of 1-isoquinolin-3-yl-[1]benzothiolo[2,3-c]pyridine?
The InChIKey is QUXLRVKINGIRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N2S/c1-2-6-14-12-22-17(11-13(14)5-1)19-20-16(9-10-21-19)15-7-3-4-8-18(15)23-20/h1-12H.
What are the key properties of 1-isoquinolin-3-yl-[1]benzothiolo[2,3-c]pyridine?
1-isoquinolin-3-yl-[1]benzothiolo[2,3-c]pyridine has a molecular weight of 312.40 g/mol, XLogP of 5.66, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isoquinolin-3-yl-[1]benzothiolo[2,3-c]pyridine is sourced from PubChem (CID 168745873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).