4-bromo-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene

C13H7BrN2S — CID 132915932

IUPAC4-bromo-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
SMILESBrc1ccc2nc3c4ccccc4sc3n2c1
InChIInChI=1S/C13H7BrN2S/c14-8-5-6-11-15-12-9-3-1-2-4-10(9)17-13(12)16(11)7-8/h1-7H
InChIKeyIXLPVHBTBOWSNX-UHFFFAOYSA-N
MW303.18 g/mol
LogP4.46
Rot. Bonds

About 4-bromo-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene

4-bromo-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene (PubChem CID 132915932) has the molecular formula C13H7BrN2S and a molecular weight of 303.18 g/mol. Its IUPAC name is 4-bromo-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene.

Molecular Properties

Compound Name4-bromo-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
PubChem CID132915932
Molecular FormulaC13H7BrN2S
Molecular Weight303.18 g/mol
Exact Mass301.95
IUPAC Name4-bromo-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
SMILESBrc1ccc2nc3c4ccccc4sc3n2c1
InChIInChI=1S/C13H7BrN2S/c14-8-5-6-11-15-12-9-3-1-2-4-10(9)17-13(12)16(11)7-8/h1-7H
InChIKeyIXLPVHBTBOWSNX-UHFFFAOYSA-N
XLogP4.46
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.18
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-bromo-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene with MolForge

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Related Compounds

4-methyl-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
CID 132915926
4-[10-(4-phenylphenyl)anthracen-9-yl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
CID 134389004
4-(10-pyridin-4-ylanthracen-9-yl)-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
CID 134389162
4-(9,10-diphenylanthracen-2-yl)-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
CID 134389183
4-(10-dibenzofuran-4-ylanthracen-9-yl)-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
CID 134389061
4-(6-diphenylphosphorylnaphthalen-2-yl)-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
CID 134389099
4-[3-(7'-pyridin-4-yl-9,9'-spirobi[fluorene]-2'-yl)phenyl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
CID 134388954
4-[4-(4-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
CID 134389144
6-bromo-2-naphthalen-1-ylimidazo[1,2-a]pyridin-3-amine
CID 63617250
5-[4-(1,10-phenanthrolin-2-yl)phenyl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
CID 134389311
4-[6-(6,9,9-trimethyl-7-pyridin-3-yl-5,6-dihydrofluoren-2-yl)naphthalen-2-yl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
CID 155066123
13,14-diethyl-3-thia-1,11-diazapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8,11,13,15,17,19-nonaene
CID 163586837

Frequently Asked Questions

What is the IUPAC name of 4-bromo-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene?
The IUPAC name of 4-bromo-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene (CID 132915932) is 4-bromo-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene.
What is the SMILES notation for 4-bromo-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene?
The canonical SMILES for 4-bromo-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene is Brc1ccc2nc3c4ccccc4sc3n2c1.
What is the InChIKey of 4-bromo-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene?
The InChIKey is IXLPVHBTBOWSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrN2S/c14-8-5-6-11-15-12-9-3-1-2-4-10(9)17-13(12)16(11)7-8/h1-7H.
What are the key properties of 4-bromo-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene?
4-bromo-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene has a molecular weight of 303.18 g/mol, XLogP of 4.46, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene is sourced from PubChem (CID 132915932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).