5-(3-bromo-4,5-dimethoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;2,2,2-trifluoroacetic acid

C19H17BrF3N3O5S — CID 162659164

IUPAC5-(3-bromo-4,5-dimethoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;2,2,2-trifluoroacetic acid
SMILESCOc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCNC4)cc(Br)c1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C17H16BrN3O3S.C2HF3O2/c1-23-11-6-8(5-10(18)14(11)24-2)15-20-16(22)13-9-3-4-19-7-12(9)25-17(13)21-15;3-2(4,5)1(6)7/h5-6,19H,3-4,7H2,1-2H3,(H,20,21,22);(H,6,7)
InChIKeyJARMNLONTWZJHI-UHFFFAOYSA-N
MW536.33 g/mol
LogP3.71
Rot. Bonds3

About 5-(3-bromo-4,5-dimethoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;2,2,2-trifluoroacetic acid

5-(3-bromo-4,5-dimethoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;2,2,2-trifluoroacetic acid (PubChem CID 162659164) has the molecular formula C19H17BrF3N3O5S and a molecular weight of 536.33 g/mol. Its IUPAC name is 5-(3-bromo-4,5-dimethoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(3-bromo-4,5-dimethoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;2,2,2-trifluoroacetic acid
PubChem CID162659164
Molecular FormulaC19H17BrF3N3O5S
Molecular Weight536.33 g/mol
Exact Mass535.00
IUPAC Name5-(3-bromo-4,5-dimethoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;2,2,2-trifluoroacetic acid
SMILESCOc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCNC4)cc(Br)c1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C17H16BrN3O3S.C2HF3O2/c1-23-11-6-8(5-10(18)14(11)24-2)15-20-16(22)13-9-3-4-19-7-12(9)25-17(13)21-15;3-2(4,5)1(6)7/h5-6,19H,3-4,7H2,1-2H3,(H,20,21,22);(H,6,7)
InChIKeyJARMNLONTWZJHI-UHFFFAOYSA-N
XLogP3.71
TPSA113.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.33
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-(3-bromo-4,5-dimethoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-4,5-dimethoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(3-bromo-4,5-dimethoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;2,2,2-trifluoroacetic acid (CID 162659164) is 5-(3-bromo-4,5-dimethoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(3-bromo-4,5-dimethoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(3-bromo-4,5-dimethoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;2,2,2-trifluoroacetic acid is COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCNC4)cc(Br)c1OC.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(3-bromo-4,5-dimethoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is JARMNLONTWZJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O3S.C2HF3O2/c1-23-11-6-8(5-10(18)14(11)24-2)15-20-16(22)13-9-3-4-19-7-12(9)25-17(13)21-15;3-2(4,5)1(6)7/h5-6,19H,3-4,7H2,1-2H3,(H,20,21,22);(H,6,7).
What are the key properties of 5-(3-bromo-4,5-dimethoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;2,2,2-trifluoroacetic acid?
5-(3-bromo-4,5-dimethoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 536.33 g/mol, XLogP of 3.71, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-4,5-dimethoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162659164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).