8-[(4-bromophenyl)methyl]-11,12-dimethyl-4-pyridin-3-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one

C21H16BrN5OS — CID 39339024

IUPAC8-[(4-bromophenyl)methyl]-11,12-dimethyl-4-pyridin-3-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one
SMILESCc1sc2c(c1C)c1nc(-c3cccnc3)nn1c(=O)n2Cc1ccc(Br)cc1
InChIInChI=1S/C21H16BrN5OS/c1-12-13(2)29-20-17(12)19-24-18(15-4-3-9-23-10-15)25-27(19)21(28)26(20)11-14-5-7-16(22)8-6-14/h3-10H,11H2,1-2H3
InChIKeyXWZFYKMUEBOKJY-UHFFFAOYSA-N
MW466.36 g/mol
LogP4.60
Rot. Bonds3

About 8-[(4-bromophenyl)methyl]-11,12-dimethyl-4-pyridin-3-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one

8-[(4-bromophenyl)methyl]-11,12-dimethyl-4-pyridin-3-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one (PubChem CID 39339024) has the molecular formula C21H16BrN5OS and a molecular weight of 466.36 g/mol. Its IUPAC name is 8-[(4-bromophenyl)methyl]-11,12-dimethyl-4-pyridin-3-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one.

Molecular Properties

Compound Name8-[(4-bromophenyl)methyl]-11,12-dimethyl-4-pyridin-3-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one
PubChem CID39339024
Molecular FormulaC21H16BrN5OS
Molecular Weight466.36 g/mol
Exact Mass465.03
IUPAC Name8-[(4-bromophenyl)methyl]-11,12-dimethyl-4-pyridin-3-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one
SMILESCc1sc2c(c1C)c1nc(-c3cccnc3)nn1c(=O)n2Cc1ccc(Br)cc1
InChIInChI=1S/C21H16BrN5OS/c1-12-13(2)29-20-17(12)19-24-18(15-4-3-9-23-10-15)25-27(19)21(28)26(20)11-14-5-7-16(22)8-6-14/h3-10H,11H2,1-2H3
InChIKeyXWZFYKMUEBOKJY-UHFFFAOYSA-N
XLogP4.60
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.36
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8-[(4-bromophenyl)methyl]-11,12-dimethyl-4-pyridin-3-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one with MolForge

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Related Compounds

8-[(2-chlorophenyl)methyl]-11,12-dimethyl-4-pyridin-3-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one
CID 39343143
12-ethyl-8-[(4-fluorophenyl)methyl]-11-methyl-4-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one
CID 39351517
12-(2-methylpropyl)-8-(2-phenylethyl)-4-pyridin-3-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one
CID 39343125
8-[(2,4-dichlorophenyl)methyl]-12-ethyl-11-methyl-4-pyridin-4-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one
CID 39045350
N-(3-methoxyphenyl)-2-(7-oxo-4-pyridin-3-yl-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,11(15)-tetraen-8-yl)acetamide
CID 42571443
1-benzyl-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidine-2,4-dione
CID 15994737
1-methyl-7-pyridin-3-yl-3-(pyridin-4-ylmethyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 53011113
6-bromo-8-methyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridine
CID 83965369
3-[(4-ethenylphenyl)methyl]-1-methyl-7-pyridin-3-ylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 53011110
11,12-dimethyl-7-propan-2-yl-4-(pyridin-3-ylmethyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one
CID 95797913
9-benzyl-2-pyridin-3-yl-7H-purin-8-one
CID 141219426
(5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-2-pyridin-3-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18804535

Frequently Asked Questions

What is the IUPAC name of 8-[(4-bromophenyl)methyl]-11,12-dimethyl-4-pyridin-3-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one?
The IUPAC name of 8-[(4-bromophenyl)methyl]-11,12-dimethyl-4-pyridin-3-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one (CID 39339024) is 8-[(4-bromophenyl)methyl]-11,12-dimethyl-4-pyridin-3-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one.
What is the SMILES notation for 8-[(4-bromophenyl)methyl]-11,12-dimethyl-4-pyridin-3-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one?
The canonical SMILES for 8-[(4-bromophenyl)methyl]-11,12-dimethyl-4-pyridin-3-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one is Cc1sc2c(c1C)c1nc(-c3cccnc3)nn1c(=O)n2Cc1ccc(Br)cc1.
What is the InChIKey of 8-[(4-bromophenyl)methyl]-11,12-dimethyl-4-pyridin-3-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one?
The InChIKey is XWZFYKMUEBOKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN5OS/c1-12-13(2)29-20-17(12)19-24-18(15-4-3-9-23-10-15)25-27(19)21(28)26(20)11-14-5-7-16(22)8-6-14/h3-10H,11H2,1-2H3.
What are the key properties of 8-[(4-bromophenyl)methyl]-11,12-dimethyl-4-pyridin-3-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one?
8-[(4-bromophenyl)methyl]-11,12-dimethyl-4-pyridin-3-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one has a molecular weight of 466.36 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-bromophenyl)methyl]-11,12-dimethyl-4-pyridin-3-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one is sourced from PubChem (CID 39339024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).