(2R,6S)-4-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione

C18H19NO4S — CID 68543104

IUPAC(2R,6S)-4-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione
SMILESO=C1[C@@H]2C3CCC(CC3)[C@@H]2C(=O)N1c1ccc2c(c1)CS(=O)(=O)C2
InChIInChI=1S/C18H19NO4S/c20-17-15-10-1-2-11(4-3-10)16(15)18(21)19(17)14-6-5-12-8-24(22,23)9-13(12)7-14/h5-7,10-11,15-16H,1-4,8-9H2/t10?,11?,15-,16+
InChIKeyNWEXGINXCRZUNN-YOZJYKESSA-N
MW345.42 g/mol
LogP2.04
Rot. Bonds1

About (2R,6S)-4-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione

(2R,6S)-4-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione (PubChem CID 68543104) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is (2R,6S)-4-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione.

Molecular Properties

Compound Name(2R,6S)-4-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione
PubChem CID68543104
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name(2R,6S)-4-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione
SMILESO=C1[C@@H]2C3CCC(CC3)[C@@H]2C(=O)N1c1ccc2c(c1)CS(=O)(=O)C2
InChIInChI=1S/C18H19NO4S/c20-17-15-10-1-2-11(4-3-10)16(15)18(21)19(17)14-6-5-12-8-24(22,23)9-13(12)7-14/h5-7,10-11,15-16H,1-4,8-9H2/t10?,11?,15-,16+
InChIKeyNWEXGINXCRZUNN-YOZJYKESSA-N
XLogP2.04
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.04
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

5-methyl-2-[4-(phenylsulfonyl)phenyl]hexahydro-1H-isoindole-1,3(2H)-dione
CID 2931442
2-[4-[4-(1,3-Dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]sulfonylphenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 137657472
2,4-Diphenyl-6-(p-tolyl)-4a,7a-dihydrothiopyrano[2,3-c]-pyrrole-5,7(4H,6H)-dione
CID 10093056
(9S,13R)-14,14-dioxo-11-phenyl-14lambda6-thia-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
CID 363254
(9S,13R)-11-phenyl-14-thia-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
CID 363255
5-[2-Oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 58143760
7-Phenyl-5,5a,8a,8b-tetrahydro-2H-thieno[2,3-e]isoindole-6,8(3H,7H)-dione 1-oxide
CID 365830
5-[2-[4-(Propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 160243929
5-[2-[4-(Tert-butylsulfonylmethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 160856344
5-[2-[4-(Propan-2-ylsulfonylmethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 160883251
14,14-Dioxo-11-phenyl-14lambda6-thia-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
CID 494624
11-Phenyl-14-thia-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
CID 494625

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-4-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione?
The IUPAC name of (2R,6S)-4-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione (CID 68543104) is (2R,6S)-4-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione.
What is the SMILES notation for (2R,6S)-4-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione?
The canonical SMILES for (2R,6S)-4-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione is O=C1[C@@H]2C3CCC(CC3)[C@@H]2C(=O)N1c1ccc2c(c1)CS(=O)(=O)C2.
What is the InChIKey of (2R,6S)-4-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione?
The InChIKey is NWEXGINXCRZUNN-YOZJYKESSA-N. The full InChI is InChI=1S/C18H19NO4S/c20-17-15-10-1-2-11(4-3-10)16(15)18(21)19(17)14-6-5-12-8-24(22,23)9-13(12)7-14/h5-7,10-11,15-16H,1-4,8-9H2/t10?,11?,15-,16+.
What are the key properties of (2R,6S)-4-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione?
(2R,6S)-4-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione has a molecular weight of 345.42 g/mol, XLogP of 2.04, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-4-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione is sourced from PubChem (CID 68543104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).