6-isoquinolin-4-yl-11-methylidene-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene

C20H16N2S — CID 143888661

IUPAC6-isoquinolin-4-yl-11-methylidene-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene
SMILESC=C1CSc2cc(-c3cncc4ccccc34)cc3c2N1CC3
InChIInChI=1S/C20H16N2S/c1-13-12-23-19-9-16(8-14-6-7-22(13)20(14)19)18-11-21-10-15-4-2-3-5-17(15)18/h2-5,8-11H,1,6-7,12H2
InChIKeyJVWNGSCJNPDETG-UHFFFAOYSA-N
MW316.43 g/mol
LogP4.88
Rot. Bonds1

About 6-isoquinolin-4-yl-11-methylidene-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene

6-isoquinolin-4-yl-11-methylidene-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene (PubChem CID 143888661) has the molecular formula C20H16N2S and a molecular weight of 316.43 g/mol. Its IUPAC name is 6-isoquinolin-4-yl-11-methylidene-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene.

Molecular Properties

Compound Name6-isoquinolin-4-yl-11-methylidene-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene
PubChem CID143888661
Molecular FormulaC20H16N2S
Molecular Weight316.43 g/mol
Exact Mass316.10
IUPAC Name6-isoquinolin-4-yl-11-methylidene-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene
SMILESC=C1CSc2cc(-c3cncc4ccccc34)cc3c2N1CC3
InChIInChI=1S/C20H16N2S/c1-13-12-23-19-9-16(8-14-6-7-22(13)20(14)19)18-11-21-10-15-4-2-3-5-17(15)18/h2-5,8-11H,1,6-7,12H2
InChIKeyJVWNGSCJNPDETG-UHFFFAOYSA-N
XLogP4.88
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-isoquinolin-4-yl-11-thia-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene
CID 123826479
6-isoquinolin-4-yl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one
CID 58255551
6-(5-fluoro-3-pyridinyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one;6-(5-fluoro-3-pyridinyl)-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one;6-isoquinolin-4-yl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one;6-isoquinolin-4-yl-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one;6-pyridin-3-yl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one;6-pyridin-3-yl-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one
CID 159674326
1-(7-chloro-5-isoquinolin-4-yl-2,3-dihydroindol-1-yl)ethanone
CID 118292646
7-isoquinolin-4-yl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one;6-pyridin-3-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione
CID 158913506
3-isoquinolin-4-ylaniline
CID 22724137
2-isoquinolin-4-yl-3,4-dihydroisoquinolin-1-one
CID 172784232
4-(1-benzothiophen-5-yl)isoquinoline
CID 86224261
4-(1H-pyrrol-3-yl)isoquinoline
CID 59724469
7-isoquinolin-4-yl-1H-quinolin-2-one
CID 167814827
4-(12-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5,7,9,11,13,15(30),17,19,21,23,25(29),26-pentadecaenyl)isoquinoline;4-(13-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5,7,9,11(30),12,14,17,19,21,23,25(29),26-pentadecaenyl)isoquinoline
CID 161272917
3-(6-isoquinolin-4-yl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 167832472

Frequently Asked Questions

What is the IUPAC name of 6-isoquinolin-4-yl-11-methylidene-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene?
The IUPAC name of 6-isoquinolin-4-yl-11-methylidene-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene (CID 143888661) is 6-isoquinolin-4-yl-11-methylidene-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene.
What is the SMILES notation for 6-isoquinolin-4-yl-11-methylidene-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene?
The canonical SMILES for 6-isoquinolin-4-yl-11-methylidene-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene is C=C1CSc2cc(-c3cncc4ccccc34)cc3c2N1CC3.
What is the InChIKey of 6-isoquinolin-4-yl-11-methylidene-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene?
The InChIKey is JVWNGSCJNPDETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2S/c1-13-12-23-19-9-16(8-14-6-7-22(13)20(14)19)18-11-21-10-15-4-2-3-5-17(15)18/h2-5,8-11H,1,6-7,12H2.
What are the key properties of 6-isoquinolin-4-yl-11-methylidene-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene?
6-isoquinolin-4-yl-11-methylidene-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene has a molecular weight of 316.43 g/mol, XLogP of 4.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isoquinolin-4-yl-11-methylidene-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene is sourced from PubChem (CID 143888661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).