3-(3-bromophenyl)-2-dibenzothiophen-3-yl-[1]benzothiolo[2,3-b]pyrazine

C28H15BrN2S2 — CID 151918543

IUPAC3-(3-bromophenyl)-2-dibenzothiophen-3-yl-[1]benzothiolo[2,3-b]pyrazine
SMILESBrc1cccc(-c2nc3sc4ccccc4c3nc2-c2ccc3c(c2)sc2ccccc23)c1
InChIInChI=1S/C28H15BrN2S2/c29-18-7-5-6-16(14-18)26-25(30-27-21-9-2-4-11-23(21)33-28(27)31-26)17-12-13-20-19-8-1-3-10-22(19)32-24(20)15-17/h1-15H
InChIKeySWGRWPDHPCVGGA-UHFFFAOYSA-N
MW523.48 g/mol
LogP9.31
Rot. Bonds2

About 3-(3-bromophenyl)-2-dibenzothiophen-3-yl-[1]benzothiolo[2,3-b]pyrazine

3-(3-bromophenyl)-2-dibenzothiophen-3-yl-[1]benzothiolo[2,3-b]pyrazine (PubChem CID 151918543) has the molecular formula C28H15BrN2S2 and a molecular weight of 523.48 g/mol. Its IUPAC name is 3-(3-bromophenyl)-2-dibenzothiophen-3-yl-[1]benzothiolo[2,3-b]pyrazine.

Molecular Properties

Compound Name3-(3-bromophenyl)-2-dibenzothiophen-3-yl-[1]benzothiolo[2,3-b]pyrazine
PubChem CID151918543
Molecular FormulaC28H15BrN2S2
Molecular Weight523.48 g/mol
Exact Mass521.99
IUPAC Name3-(3-bromophenyl)-2-dibenzothiophen-3-yl-[1]benzothiolo[2,3-b]pyrazine
SMILESBrc1cccc(-c2nc3sc4ccccc4c3nc2-c2ccc3c(c2)sc2ccccc23)c1
InChIInChI=1S/C28H15BrN2S2/c29-18-7-5-6-16(14-18)26-25(30-27-21-9-2-4-11-23(21)33-28(27)31-26)17-12-13-20-19-8-1-3-10-22(19)32-24(20)15-17/h1-15H
InChIKeySWGRWPDHPCVGGA-UHFFFAOYSA-N
XLogP9.31
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.48
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-4-dibenzothiophen-3-ylquinazoline
CID 134362510
3-(3-dibenzothiophen-3-ylphenyl)-[1]benzothiolo[2,3-c]isoquinoline
CID 129134389
14-(3-bromophenyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 118625945
8-bromo-1-dibenzothiophen-3-yldibenzothiophene
CID 170180168
2-bromo-3-phenyl-8-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine
CID 163218510
2-dibenzothiophen-3-yl-4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 138654698
2,4-di(dibenzothiophen-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 138613779
2-[7-(2-dibenzothiophen-3-ylphenyl)dibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 170192093
2-(4-dibenzothiophen-3-ylphenyl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 168850210
2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-3-dibenzothiophen-3-yl-[1]benzothiolo[2,3-b]pyrazine
CID 162473002
3-(4-bromo-2,3,5,6-tetradeuteriophenyl)dibenzothiophene
CID 164761186
2-(3-bromophenyl)-4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 166849546

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-2-dibenzothiophen-3-yl-[1]benzothiolo[2,3-b]pyrazine?
The IUPAC name of 3-(3-bromophenyl)-2-dibenzothiophen-3-yl-[1]benzothiolo[2,3-b]pyrazine (CID 151918543) is 3-(3-bromophenyl)-2-dibenzothiophen-3-yl-[1]benzothiolo[2,3-b]pyrazine.
What is the SMILES notation for 3-(3-bromophenyl)-2-dibenzothiophen-3-yl-[1]benzothiolo[2,3-b]pyrazine?
The canonical SMILES for 3-(3-bromophenyl)-2-dibenzothiophen-3-yl-[1]benzothiolo[2,3-b]pyrazine is Brc1cccc(-c2nc3sc4ccccc4c3nc2-c2ccc3c(c2)sc2ccccc23)c1.
What is the InChIKey of 3-(3-bromophenyl)-2-dibenzothiophen-3-yl-[1]benzothiolo[2,3-b]pyrazine?
The InChIKey is SWGRWPDHPCVGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H15BrN2S2/c29-18-7-5-6-16(14-18)26-25(30-27-21-9-2-4-11-23(21)33-28(27)31-26)17-12-13-20-19-8-1-3-10-22(19)32-24(20)15-17/h1-15H.
What are the key properties of 3-(3-bromophenyl)-2-dibenzothiophen-3-yl-[1]benzothiolo[2,3-b]pyrazine?
3-(3-bromophenyl)-2-dibenzothiophen-3-yl-[1]benzothiolo[2,3-b]pyrazine has a molecular weight of 523.48 g/mol, XLogP of 9.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-2-dibenzothiophen-3-yl-[1]benzothiolo[2,3-b]pyrazine is sourced from PubChem (CID 151918543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).