10-(4-bromophenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one

C15H13BrN2OS — CID 3537176

IUPAC10-(4-bromophenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
SMILESO=C1NC(c2ccc(Br)cc2)Nc2sc3c(c21)CCC3
InChIInChI=1S/C15H13BrN2OS/c16-9-6-4-8(5-7-9)13-17-14(19)12-10-2-1-3-11(10)20-15(12)18-13/h4-7,13,18H,1-3H2,(H,17,19)
InChIKeyCUAGTOUAHRLTMT-UHFFFAOYSA-N
MW349.25 g/mol
LogP3.85
Rot. Bonds1

About 10-(4-bromophenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one

10-(4-bromophenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one (PubChem CID 3537176) has the molecular formula C15H13BrN2OS and a molecular weight of 349.25 g/mol. Its IUPAC name is 10-(4-bromophenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one.

Molecular Properties

Compound Name10-(4-bromophenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
PubChem CID3537176
Molecular FormulaC15H13BrN2OS
Molecular Weight349.25 g/mol
Exact Mass347.99
IUPAC Name10-(4-bromophenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
SMILESO=C1NC(c2ccc(Br)cc2)Nc2sc3c(c21)CCC3
InChIInChI=1S/C15H13BrN2OS/c16-9-6-4-8(5-7-9)13-17-14(19)12-10-2-1-3-11(10)20-15(12)18-13/h4-7,13,18H,1-3H2,(H,17,19)
InChIKeyCUAGTOUAHRLTMT-UHFFFAOYSA-N
XLogP3.85
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 10-(4-bromophenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one?
The IUPAC name of 10-(4-bromophenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one (CID 3537176) is 10-(4-bromophenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one.
What is the SMILES notation for 10-(4-bromophenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one?
The canonical SMILES for 10-(4-bromophenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one is O=C1NC(c2ccc(Br)cc2)Nc2sc3c(c21)CCC3.
What is the InChIKey of 10-(4-bromophenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one?
The InChIKey is CUAGTOUAHRLTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2OS/c16-9-6-4-8(5-7-9)13-17-14(19)12-10-2-1-3-11(10)20-15(12)18-13/h4-7,13,18H,1-3H2,(H,17,19).
What are the key properties of 10-(4-bromophenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one?
10-(4-bromophenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one has a molecular weight of 349.25 g/mol, XLogP of 3.85, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-bromophenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one is sourced from PubChem (CID 3537176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).