2-chloro-1-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)ethanone

C11H10ClN3OS — CID 171327857

IUPAC2-chloro-1-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)ethanone
SMILESO=C(CCl)N1CCc2c(sc3ncncc23)C1
InChIInChI=1S/C11H10ClN3OS/c12-3-10(16)15-2-1-7-8-4-13-6-14-11(8)17-9(7)5-15/h4,6H,1-3,5H2
InChIKeyUONGZVDZETZTQF-UHFFFAOYSA-N
MW267.74 g/mol
LogP1.81
Rot. Bonds1

About 2-chloro-1-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)ethanone

2-chloro-1-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)ethanone (PubChem CID 171327857) has the molecular formula C11H10ClN3OS and a molecular weight of 267.74 g/mol. Its IUPAC name is 2-chloro-1-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)ethanone
PubChem CID171327857
Molecular FormulaC11H10ClN3OS
Molecular Weight267.74 g/mol
Exact Mass267.02
IUPAC Name2-chloro-1-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)ethanone
SMILESO=C(CCl)N1CCc2c(sc3ncncc23)C1
InChIInChI=1S/C11H10ClN3OS/c12-3-10(16)15-2-1-7-8-4-13-6-14-11(8)17-9(7)5-15/h4,6H,1-3,5H2
InChIKeyUONGZVDZETZTQF-UHFFFAOYSA-N
XLogP1.81
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.74
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)but-2-en-1-one
CID 171323291
8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene
CID 154098735
2-chloro-1-(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 166415824
1-(4-cyclobutylpiperazin-1-yl)-2-(5-pyrimidin-5-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)ethanone
CID 58090912
3-chloro-N-(3,3,3-trifluoropropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxamide
CID 118553228
2-chloro-1-(8-fluoro-5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 167949885
1-[3-(dimethylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]ethanone
CID 14622389
3-(ethylamino)-N-(2-methoxyethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide
CID 91906089
(E)-1-(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)-4-(dimethylamino)but-2-en-1-one
CID 59586930
1-[4-[2-(3-amino-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one
CID 25391895
2-chloro-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethanone
CID 131057090
(3-amino-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)-(1-ethylsulfonylpiperidin-4-yl)methanone
CID 25391666

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)ethanone?
The IUPAC name of 2-chloro-1-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)ethanone (CID 171327857) is 2-chloro-1-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)ethanone?
The canonical SMILES for 2-chloro-1-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)ethanone is O=C(CCl)N1CCc2c(sc3ncncc23)C1.
What is the InChIKey of 2-chloro-1-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)ethanone?
The InChIKey is UONGZVDZETZTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3OS/c12-3-10(16)15-2-1-7-8-4-13-6-14-11(8)17-9(7)5-15/h4,6H,1-3,5H2.
What are the key properties of 2-chloro-1-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)ethanone?
2-chloro-1-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)ethanone has a molecular weight of 267.74 g/mol, XLogP of 1.81, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)ethanone is sourced from PubChem (CID 171327857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).