5-(4-bromophenyl)-10-thia-2,3,4,7,12,15-hexazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),4,6,11,13,15-hexaen-8-one

C15H7BrN6OS — CID 134853154

IUPAC5-(4-bromophenyl)-10-thia-2,3,4,7,12,15-hexazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),4,6,11,13,15-hexaen-8-one
SMILESO=c1nc2c(-c3ccc(Br)cc3)n[nH]n2c2c1sc1nccnc12
InChIInChI=1S/C15H7BrN6OS/c16-8-3-1-7(2-4-8)9-13-19-14(23)12-11(22(13)21-20-9)10-15(24-12)18-6-5-17-10/h1-6,21H
InChIKeyZIOQKCBTCNQOLI-UHFFFAOYSA-N
MW399.23 g/mol
LogP3.01
Rot. Bonds1

About 5-(4-bromophenyl)-10-thia-2,3,4,7,12,15-hexazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),4,6,11,13,15-hexaen-8-one

5-(4-bromophenyl)-10-thia-2,3,4,7,12,15-hexazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),4,6,11,13,15-hexaen-8-one (PubChem CID 134853154) has the molecular formula C15H7BrN6OS and a molecular weight of 399.23 g/mol. Its IUPAC name is 5-(4-bromophenyl)-10-thia-2,3,4,7,12,15-hexazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),4,6,11,13,15-hexaen-8-one.

Molecular Properties

Compound Name5-(4-bromophenyl)-10-thia-2,3,4,7,12,15-hexazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),4,6,11,13,15-hexaen-8-one
PubChem CID134853154
Molecular FormulaC15H7BrN6OS
Molecular Weight399.23 g/mol
Exact Mass397.96
IUPAC Name5-(4-bromophenyl)-10-thia-2,3,4,7,12,15-hexazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),4,6,11,13,15-hexaen-8-one
SMILESO=c1nc2c(-c3ccc(Br)cc3)n[nH]n2c2c1sc1nccnc12
InChIInChI=1S/C15H7BrN6OS/c16-8-3-1-7(2-4-8)9-13-19-14(23)12-11(22(13)21-20-9)10-15(24-12)18-6-5-17-10/h1-6,21H
InChIKeyZIOQKCBTCNQOLI-UHFFFAOYSA-N
XLogP3.01
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.23
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-(4-bromophenyl)-10-thia-2,3,4,7,12,15-hexazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),4,6,11,13,15-hexaen-8-one with MolForge

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Related Compounds

Pyrido(3',2':4,5)thieno(3,2-d)pyrimidin-4(3H)-one, 3-(((4-bromophenyl)methylene)amino)-2,7,9-trimethyl-
CID 9588421
5-(3,4-Dichlorophenyl)-10-thia-2,3,4,7,12,15-hexazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),4,6,11,13,15-hexaen-8-one
CID 134853092
5-(4-Methylphenyl)-10-thia-2,3,4,7,12,15-hexazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),4,6,11,13,15-hexaen-8-one
CID 134853166
5-Naphthalen-1-yl-10-thia-2,3,4,7,12,15-hexazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),4,6,11,13,15-hexaen-8-one
CID 134853336
8-Oxo-10-thia-2,3,4,7,12-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),4,6,11(16),12,14-hexaene-5-carbonitrile
CID 60148339
5-Phenyl-10-thia-2,3,4,7,12-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),4,6,11(16),12,14-hexaen-8-one
CID 60148347
12-Bromo-5-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 155809645
12-Bromo-5-phenyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 155809647
4-Pyridin-3-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 137108434
Ethane;4-phenyl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 144150013
2-(1,3-benzothiazol-2-yl)-N'-(4-bromobenzoyl)pyridine-3-carbohydrazide
CID 18858936
7-amino-N-(4-bromo-3-methylphenyl)thieno[2,3-b]pyrazine-6-carboxamide
CID 65626304

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-10-thia-2,3,4,7,12,15-hexazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),4,6,11,13,15-hexaen-8-one?
The IUPAC name of 5-(4-bromophenyl)-10-thia-2,3,4,7,12,15-hexazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),4,6,11,13,15-hexaen-8-one (CID 134853154) is 5-(4-bromophenyl)-10-thia-2,3,4,7,12,15-hexazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),4,6,11,13,15-hexaen-8-one.
What is the SMILES notation for 5-(4-bromophenyl)-10-thia-2,3,4,7,12,15-hexazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),4,6,11,13,15-hexaen-8-one?
The canonical SMILES for 5-(4-bromophenyl)-10-thia-2,3,4,7,12,15-hexazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),4,6,11,13,15-hexaen-8-one is O=c1nc2c(-c3ccc(Br)cc3)n[nH]n2c2c1sc1nccnc12.
What is the InChIKey of 5-(4-bromophenyl)-10-thia-2,3,4,7,12,15-hexazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),4,6,11,13,15-hexaen-8-one?
The InChIKey is ZIOQKCBTCNQOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7BrN6OS/c16-8-3-1-7(2-4-8)9-13-19-14(23)12-11(22(13)21-20-9)10-15(24-12)18-6-5-17-10/h1-6,21H.
What are the key properties of 5-(4-bromophenyl)-10-thia-2,3,4,7,12,15-hexazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),4,6,11,13,15-hexaen-8-one?
5-(4-bromophenyl)-10-thia-2,3,4,7,12,15-hexazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),4,6,11,13,15-hexaen-8-one has a molecular weight of 399.23 g/mol, XLogP of 3.01, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-10-thia-2,3,4,7,12,15-hexazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),4,6,11,13,15-hexaen-8-one is sourced from PubChem (CID 134853154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).