10-bromo-13-chloro-4,5,11-trimethyl-6-thia-1,8,12-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one

C12H9BrClN3OS — CID 139235545

IUPAC10-bromo-13-chloro-4,5,11-trimethyl-6-thia-1,8,12-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
SMILESCc1nc(Cl)n2c(=O)c3c(C)c(C)sc3nc2c1Br
InChIInChI=1S/C12H9BrClN3OS/c1-4-6(3)19-10-7(4)11(18)17-9(16-10)8(13)5(2)15-12(17)14/h1-3H3
InChIKeyXZRRCAVYARXHSD-UHFFFAOYSA-N
MW358.65 g/mol
LogP3.65
Rot. Bonds

About 10-bromo-13-chloro-4,5,11-trimethyl-6-thia-1,8,12-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one

10-bromo-13-chloro-4,5,11-trimethyl-6-thia-1,8,12-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one (PubChem CID 139235545) has the molecular formula C12H9BrClN3OS and a molecular weight of 358.65 g/mol. Its IUPAC name is 10-bromo-13-chloro-4,5,11-trimethyl-6-thia-1,8,12-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one.

Molecular Properties

Compound Name10-bromo-13-chloro-4,5,11-trimethyl-6-thia-1,8,12-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
PubChem CID139235545
Molecular FormulaC12H9BrClN3OS
Molecular Weight358.65 g/mol
Exact Mass356.93
IUPAC Name10-bromo-13-chloro-4,5,11-trimethyl-6-thia-1,8,12-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
SMILESCc1nc(Cl)n2c(=O)c3c(C)c(C)sc3nc2c1Br
InChIInChI=1S/C12H9BrClN3OS/c1-4-6(3)19-10-7(4)11(18)17-9(16-10)8(13)5(2)15-12(17)14/h1-3H3
InChIKeyXZRRCAVYARXHSD-UHFFFAOYSA-N
XLogP3.65
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.65
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 10-bromo-13-chloro-4,5,11-trimethyl-6-thia-1,8,12-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one with MolForge

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Related Compounds

4,5,12-trimethyl-6-thia-1,8,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one
CID 101122728
2-amino-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one
CID 44726072
4-bromo-5-methyl-7-(4-methylpiperazin-1-yl)-17-thia-2,6,8-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one
CID 139235557
(11Z)-11-[(4-methoxyphenyl)methylidene]-4,5-dimethyl-6-thia-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-2,12-dione
CID 155811621
3-butyl-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one
CID 23411257
3-[(4-chlorophenyl)methyl]-5,6-dimethylthieno[2,3-d]triazin-4-one
CID 7453909
2-tert-butyl-4-chloro-5,6-dimethylthieno[2,3-d]pyrimidine
CID 61269033
3-ethyl-2-ethylsulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 84602918
3-[(3-chlorophenyl)methyl]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one
CID 23411045
[(E)-1-(4,5,12-trimethyl-2-oxo-6,10-dithia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-11-yl)ethylideneamino]thiourea
CID 177397980
ethyl 2-(4,5-dimethyl-2-oxo-6,10-dithia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-12-yl)acetate
CID 694417
2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetate
CID 6955930

Frequently Asked Questions

What is the IUPAC name of 10-bromo-13-chloro-4,5,11-trimethyl-6-thia-1,8,12-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
The IUPAC name of 10-bromo-13-chloro-4,5,11-trimethyl-6-thia-1,8,12-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one (CID 139235545) is 10-bromo-13-chloro-4,5,11-trimethyl-6-thia-1,8,12-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one.
What is the SMILES notation for 10-bromo-13-chloro-4,5,11-trimethyl-6-thia-1,8,12-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
The canonical SMILES for 10-bromo-13-chloro-4,5,11-trimethyl-6-thia-1,8,12-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one is Cc1nc(Cl)n2c(=O)c3c(C)c(C)sc3nc2c1Br.
What is the InChIKey of 10-bromo-13-chloro-4,5,11-trimethyl-6-thia-1,8,12-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
The InChIKey is XZRRCAVYARXHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClN3OS/c1-4-6(3)19-10-7(4)11(18)17-9(16-10)8(13)5(2)15-12(17)14/h1-3H3.
What are the key properties of 10-bromo-13-chloro-4,5,11-trimethyl-6-thia-1,8,12-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
10-bromo-13-chloro-4,5,11-trimethyl-6-thia-1,8,12-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one has a molecular weight of 358.65 g/mol, XLogP of 3.65, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-13-chloro-4,5,11-trimethyl-6-thia-1,8,12-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one is sourced from PubChem (CID 139235545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).