8-(5-bromo-2-hydroxyphenyl)-10-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7)-dien-6-one

C17H16BrNO2S — CID 57262887

IUPAC8-(5-bromo-2-hydroxyphenyl)-10-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7)-dien-6-one
SMILESO=C1CCC2=C1C(c1cc(Br)ccc1O)C1SCCCC1=N2
InChIInChI=1S/C17H16BrNO2S/c18-9-3-5-13(20)10(8-9)15-16-11(4-6-14(16)21)19-12-2-1-7-22-17(12)15/h3,5,8,15,17,20H,1-2,4,6-7H2
InChIKeyKXYOOIVTBWNJJV-UHFFFAOYSA-N
MW378.29 g/mol
LogP4.21
Rot. Bonds1

About 8-(5-bromo-2-hydroxyphenyl)-10-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7)-dien-6-one

8-(5-bromo-2-hydroxyphenyl)-10-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7)-dien-6-one (PubChem CID 57262887) has the molecular formula C17H16BrNO2S and a molecular weight of 378.29 g/mol. Its IUPAC name is 8-(5-bromo-2-hydroxyphenyl)-10-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7)-dien-6-one.

Molecular Properties

Compound Name8-(5-bromo-2-hydroxyphenyl)-10-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7)-dien-6-one
PubChem CID57262887
Molecular FormulaC17H16BrNO2S
Molecular Weight378.29 g/mol
Exact Mass377.01
IUPAC Name8-(5-bromo-2-hydroxyphenyl)-10-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7)-dien-6-one
SMILESO=C1CCC2=C1C(c1cc(Br)ccc1O)C1SCCCC1=N2
InChIInChI=1S/C17H16BrNO2S/c18-9-3-5-13(20)10(8-9)15-16-11(4-6-14(16)21)19-12-2-1-7-22-17(12)15/h3,5,8,15,17,20H,1-2,4,6-7H2
InChIKeyKXYOOIVTBWNJJV-UHFFFAOYSA-N
XLogP4.21
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.29
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 8-(5-bromo-2-hydroxyphenyl)-10-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7)-dien-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

10-(3-bromo-4-fluorophenyl)-2,3,4,6,7,8,10,10a-octahydrothiopyrano[3,2-b][1,7]naphthyridin-9-one
CID 90766230
9-(4-bromo-3-nitrophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one
CID 57094624
9-(4-chloro-3-methylphenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one
CID 57197751
(9R)-9-(2,1,3-benzoxadiazol-5-yl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one
CID 91023090
9-(5-bromo-2-hydroxyphenyl)-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
CID 126043079
9-(3-bromo-4-fluorophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b][1,7]naphthyridin-8-one
CID 91521264
4-bromo-2-cyclopentylphenol
CID 23090734
4-bromo-2-cyclohexylphenol
CID 22134516
[(2S)-oxolan-2-yl]methyl (4R)-4-(5-bromo-2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7566171
9-(2-hydroxy-3,5-dinitrophenyl)-7,7-dimethyl-2,3,5,6,9,9a-hexahydrothieno[3,2-b]quinolin-8-one
CID 90790581
(4aS,8aS)-3-(5-bromo-2-hydroxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one
CID 25137235
(9S)-9-(2,4-dichlorophenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione
CID 6965173

Frequently Asked Questions

What is the IUPAC name of 8-(5-bromo-2-hydroxyphenyl)-10-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7)-dien-6-one?
The IUPAC name of 8-(5-bromo-2-hydroxyphenyl)-10-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7)-dien-6-one (CID 57262887) is 8-(5-bromo-2-hydroxyphenyl)-10-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7)-dien-6-one.
What is the SMILES notation for 8-(5-bromo-2-hydroxyphenyl)-10-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7)-dien-6-one?
The canonical SMILES for 8-(5-bromo-2-hydroxyphenyl)-10-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7)-dien-6-one is O=C1CCC2=C1C(c1cc(Br)ccc1O)C1SCCCC1=N2.
What is the InChIKey of 8-(5-bromo-2-hydroxyphenyl)-10-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7)-dien-6-one?
The InChIKey is KXYOOIVTBWNJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO2S/c18-9-3-5-13(20)10(8-9)15-16-11(4-6-14(16)21)19-12-2-1-7-22-17(12)15/h3,5,8,15,17,20H,1-2,4,6-7H2.
What are the key properties of 8-(5-bromo-2-hydroxyphenyl)-10-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7)-dien-6-one?
8-(5-bromo-2-hydroxyphenyl)-10-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7)-dien-6-one has a molecular weight of 378.29 g/mol, XLogP of 4.21, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-bromo-2-hydroxyphenyl)-10-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7)-dien-6-one is sourced from PubChem (CID 57262887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).