(1S,2S,6R,7S)-4-(4-bromo-3-methylphenyl)-8-thia-4-azatricyclo[5.2.2.02,6]undecane-3,5,11-trione

C16H14BrNO3S — CID 11682361

IUPAC(1S,2S,6R,7S)-4-(4-bromo-3-methylphenyl)-8-thia-4-azatricyclo[5.2.2.02,6]undecane-3,5,11-trione
SMILESCc1cc(N2C(=O)[C@H]3[C@H]4CS[C@H](C(=O)C4)[C@H]3C2=O)ccc1Br
InChIInChI=1S/C16H14BrNO3S/c1-7-4-9(2-3-10(7)17)18-15(20)12-8-5-11(19)14(22-6-8)13(12)16(18)21/h2-4,8,12-14H,5-6H2,1H3/t8-,12+,13+,14-/m1/s1
InChIKeyFIUIVGYYEBCHAI-DGJRKYIQSA-N
MW380.26 g/mol
LogP2.57
Rot. Bonds1

About (1S,2S,6R,7S)-4-(4-bromo-3-methylphenyl)-8-thia-4-azatricyclo[5.2.2.02,6]undecane-3,5,11-trione

(1S,2S,6R,7S)-4-(4-bromo-3-methylphenyl)-8-thia-4-azatricyclo[5.2.2.02,6]undecane-3,5,11-trione (PubChem CID 11682361) has the molecular formula C16H14BrNO3S and a molecular weight of 380.26 g/mol. Its IUPAC name is (1S,2S,6R,7S)-4-(4-bromo-3-methylphenyl)-8-thia-4-azatricyclo[5.2.2.02,6]undecane-3,5,11-trione.

Molecular Properties

Compound Name(1S,2S,6R,7S)-4-(4-bromo-3-methylphenyl)-8-thia-4-azatricyclo[5.2.2.02,6]undecane-3,5,11-trione
PubChem CID11682361
Molecular FormulaC16H14BrNO3S
Molecular Weight380.26 g/mol
Exact Mass378.99
IUPAC Name(1S,2S,6R,7S)-4-(4-bromo-3-methylphenyl)-8-thia-4-azatricyclo[5.2.2.02,6]undecane-3,5,11-trione
SMILESCc1cc(N2C(=O)[C@H]3[C@H]4CS[C@H](C(=O)C4)[C@H]3C2=O)ccc1Br
InChIInChI=1S/C16H14BrNO3S/c1-7-4-9(2-3-10(7)17)18-15(20)12-8-5-11(19)14(22-6-8)13(12)16(18)21/h2-4,8,12-14H,5-6H2,1H3/t8-,12+,13+,14-/m1/s1
InChIKeyFIUIVGYYEBCHAI-DGJRKYIQSA-N
XLogP2.57
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.26
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1S,2R,6S,7S)-4-(4-bromo-3-methylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5,8-trione
CID 69106066
(1R,2R,6S,7R)-4-(4-bromo-3-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23376421
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CID 55139506
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CID 112683688
3-(4-bromo-3-methylphenyl)-1,3-oxazolidin-2-one
CID 66817851
4-(4-bromo-3-methylphenyl)-4,10-diazabicyclo[5.2.1]decane-3,5-dione
CID 71017128
(3aS)-2-(4-bromo-3-methylphenyl)-7-methyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione;methane
CID 160727901
1-(4-bromo-3-methylphenyl)-3,4-dichloropyrrole-2,5-dione
CID 2781117
(1S,2R,6S,7S)-4-[4-bromo-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
CID 68542614
(2S,6R)-4-(3-fluoro-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
CID 59164790
4-(3-fluoro-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
CID 68542436

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7S)-4-(4-bromo-3-methylphenyl)-8-thia-4-azatricyclo[5.2.2.02,6]undecane-3,5,11-trione?
The IUPAC name of (1S,2S,6R,7S)-4-(4-bromo-3-methylphenyl)-8-thia-4-azatricyclo[5.2.2.02,6]undecane-3,5,11-trione (CID 11682361) is (1S,2S,6R,7S)-4-(4-bromo-3-methylphenyl)-8-thia-4-azatricyclo[5.2.2.02,6]undecane-3,5,11-trione.
What is the SMILES notation for (1S,2S,6R,7S)-4-(4-bromo-3-methylphenyl)-8-thia-4-azatricyclo[5.2.2.02,6]undecane-3,5,11-trione?
The canonical SMILES for (1S,2S,6R,7S)-4-(4-bromo-3-methylphenyl)-8-thia-4-azatricyclo[5.2.2.02,6]undecane-3,5,11-trione is Cc1cc(N2C(=O)[C@H]3[C@H]4CS[C@H](C(=O)C4)[C@H]3C2=O)ccc1Br.
What is the InChIKey of (1S,2S,6R,7S)-4-(4-bromo-3-methylphenyl)-8-thia-4-azatricyclo[5.2.2.02,6]undecane-3,5,11-trione?
The InChIKey is FIUIVGYYEBCHAI-DGJRKYIQSA-N. The full InChI is InChI=1S/C16H14BrNO3S/c1-7-4-9(2-3-10(7)17)18-15(20)12-8-5-11(19)14(22-6-8)13(12)16(18)21/h2-4,8,12-14H,5-6H2,1H3/t8-,12+,13+,14-/m1/s1.
What are the key properties of (1S,2S,6R,7S)-4-(4-bromo-3-methylphenyl)-8-thia-4-azatricyclo[5.2.2.02,6]undecane-3,5,11-trione?
(1S,2S,6R,7S)-4-(4-bromo-3-methylphenyl)-8-thia-4-azatricyclo[5.2.2.02,6]undecane-3,5,11-trione has a molecular weight of 380.26 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7S)-4-(4-bromo-3-methylphenyl)-8-thia-4-azatricyclo[5.2.2.02,6]undecane-3,5,11-trione is sourced from PubChem (CID 11682361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).