12-[(3-bromo-4-methoxyphenyl)methyl]-6-methyl-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one

C19H20BrN3O2S — CID 92563988

IUPAC12-[(3-bromo-4-methoxyphenyl)methyl]-6-methyl-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one
SMILESCOc1ccc(CN2CCc3nc4c(C)csc4c(=O)n3CC2)cc1Br
InChIInChI=1S/C19H20BrN3O2S/c1-12-11-26-18-17(12)21-16-5-6-22(7-8-23(16)19(18)24)10-13-3-4-15(25-2)14(20)9-13/h3-4,9,11H,5-8,10H2,1-2H3
InChIKeyFHPWJFRHUTWNQM-UHFFFAOYSA-N
MW434.36 g/mol
LogP3.60
Rot. Bonds3

About 12-[(3-bromo-4-methoxyphenyl)methyl]-6-methyl-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one

12-[(3-bromo-4-methoxyphenyl)methyl]-6-methyl-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one (PubChem CID 92563988) has the molecular formula C19H20BrN3O2S and a molecular weight of 434.36 g/mol. Its IUPAC name is 12-[(3-bromo-4-methoxyphenyl)methyl]-6-methyl-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one.

Molecular Properties

Compound Name12-[(3-bromo-4-methoxyphenyl)methyl]-6-methyl-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one
PubChem CID92563988
Molecular FormulaC19H20BrN3O2S
Molecular Weight434.36 g/mol
Exact Mass433.05
IUPAC Name12-[(3-bromo-4-methoxyphenyl)methyl]-6-methyl-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one
SMILESCOc1ccc(CN2CCc3nc4c(C)csc4c(=O)n3CC2)cc1Br
InChIInChI=1S/C19H20BrN3O2S/c1-12-11-26-18-17(12)21-16-5-6-22(7-8-23(16)19(18)24)10-13-3-4-15(25-2)14(20)9-13/h3-4,9,11H,5-8,10H2,1-2H3
InChIKeyFHPWJFRHUTWNQM-UHFFFAOYSA-N
XLogP3.60
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.36
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 12-[(3-bromo-4-methoxyphenyl)methyl]-6-methyl-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one?
The IUPAC name of 12-[(3-bromo-4-methoxyphenyl)methyl]-6-methyl-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one (CID 92563988) is 12-[(3-bromo-4-methoxyphenyl)methyl]-6-methyl-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one.
What is the SMILES notation for 12-[(3-bromo-4-methoxyphenyl)methyl]-6-methyl-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one?
The canonical SMILES for 12-[(3-bromo-4-methoxyphenyl)methyl]-6-methyl-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one is COc1ccc(CN2CCc3nc4c(C)csc4c(=O)n3CC2)cc1Br.
What is the InChIKey of 12-[(3-bromo-4-methoxyphenyl)methyl]-6-methyl-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one?
The InChIKey is FHPWJFRHUTWNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O2S/c1-12-11-26-18-17(12)21-16-5-6-22(7-8-23(16)19(18)24)10-13-3-4-15(25-2)14(20)9-13/h3-4,9,11H,5-8,10H2,1-2H3.
What are the key properties of 12-[(3-bromo-4-methoxyphenyl)methyl]-6-methyl-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one?
12-[(3-bromo-4-methoxyphenyl)methyl]-6-methyl-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one has a molecular weight of 434.36 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(3-bromo-4-methoxyphenyl)methyl]-6-methyl-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one is sourced from PubChem (CID 92563988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).