5-(4-bromophenyl)-9-thia-4,7-diazatricyclo[8.6.0.02,8]hexadeca-1(10),2(8),5-trien-3-one

C19H19BrN2OS — CID 57341870

IUPAC5-(4-bromophenyl)-9-thia-4,7-diazatricyclo[8.6.0.02,8]hexadeca-1(10),2(8),5-trien-3-one
SMILESO=C1NC(c2ccc(Br)cc2)=CNc2sc3c(c21)CCCCCC3
InChIInChI=1S/C19H19BrN2OS/c20-13-9-7-12(8-10-13)15-11-21-19-17(18(23)22-15)14-5-3-1-2-4-6-16(14)24-19/h7-11,21H,1-6H2,(H,22,23)
InChIKeyXQRUMQVBYMBOAY-UHFFFAOYSA-N
MW403.35 g/mol
LogP5.32
Rot. Bonds1

About 5-(4-bromophenyl)-9-thia-4,7-diazatricyclo[8.6.0.02,8]hexadeca-1(10),2(8),5-trien-3-one

5-(4-bromophenyl)-9-thia-4,7-diazatricyclo[8.6.0.02,8]hexadeca-1(10),2(8),5-trien-3-one (PubChem CID 57341870) has the molecular formula C19H19BrN2OS and a molecular weight of 403.35 g/mol. Its IUPAC name is 5-(4-bromophenyl)-9-thia-4,7-diazatricyclo[8.6.0.02,8]hexadeca-1(10),2(8),5-trien-3-one.

Molecular Properties

Compound Name5-(4-bromophenyl)-9-thia-4,7-diazatricyclo[8.6.0.02,8]hexadeca-1(10),2(8),5-trien-3-one
PubChem CID57341870
Molecular FormulaC19H19BrN2OS
Molecular Weight403.35 g/mol
Exact Mass402.04
IUPAC Name5-(4-bromophenyl)-9-thia-4,7-diazatricyclo[8.6.0.02,8]hexadeca-1(10),2(8),5-trien-3-one
SMILESO=C1NC(c2ccc(Br)cc2)=CNc2sc3c(c21)CCCCCC3
InChIInChI=1S/C19H19BrN2OS/c20-13-9-7-12(8-10-13)15-11-21-19-17(18(23)22-15)14-5-3-1-2-4-6-16(14)24-19/h7-11,21H,1-6H2,(H,22,23)
InChIKeyXQRUMQVBYMBOAY-UHFFFAOYSA-N
XLogP5.32
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.35
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-9-thia-4,7-diazatricyclo[8.6.0.02,8]hexadeca-1(10),2(8),5-trien-3-one?
The IUPAC name of 5-(4-bromophenyl)-9-thia-4,7-diazatricyclo[8.6.0.02,8]hexadeca-1(10),2(8),5-trien-3-one (CID 57341870) is 5-(4-bromophenyl)-9-thia-4,7-diazatricyclo[8.6.0.02,8]hexadeca-1(10),2(8),5-trien-3-one.
What is the SMILES notation for 5-(4-bromophenyl)-9-thia-4,7-diazatricyclo[8.6.0.02,8]hexadeca-1(10),2(8),5-trien-3-one?
The canonical SMILES for 5-(4-bromophenyl)-9-thia-4,7-diazatricyclo[8.6.0.02,8]hexadeca-1(10),2(8),5-trien-3-one is O=C1NC(c2ccc(Br)cc2)=CNc2sc3c(c21)CCCCCC3.
What is the InChIKey of 5-(4-bromophenyl)-9-thia-4,7-diazatricyclo[8.6.0.02,8]hexadeca-1(10),2(8),5-trien-3-one?
The InChIKey is XQRUMQVBYMBOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2OS/c20-13-9-7-12(8-10-13)15-11-21-19-17(18(23)22-15)14-5-3-1-2-4-6-16(14)24-19/h7-11,21H,1-6H2,(H,22,23).
What are the key properties of 5-(4-bromophenyl)-9-thia-4,7-diazatricyclo[8.6.0.02,8]hexadeca-1(10),2(8),5-trien-3-one?
5-(4-bromophenyl)-9-thia-4,7-diazatricyclo[8.6.0.02,8]hexadeca-1(10),2(8),5-trien-3-one has a molecular weight of 403.35 g/mol, XLogP of 5.32, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-9-thia-4,7-diazatricyclo[8.6.0.02,8]hexadeca-1(10),2(8),5-trien-3-one is sourced from PubChem (CID 57341870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).