(1R,2S,7R,8R)-10-(4-chlorophenyl)-7-[(E)-2-phenylethenyl]-4-thia-6,10-diazatricyclo[6.3.0.02,6]undecane-9,11-dione

C22H19ClN2O2S — CID 99023391

IUPAC(1R,2S,7R,8R)-10-(4-chlorophenyl)-7-[(E)-2-phenylethenyl]-4-thia-6,10-diazatricyclo[6.3.0.02,6]undecane-9,11-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1c1ccc(Cl)cc1)[C@H]1CSCN1[C@@H]2/C=C/c1ccccc1
InChIInChI=1S/C22H19ClN2O2S/c23-15-7-9-16(10-8-15)25-21(26)19-17(11-6-14-4-2-1-3-5-14)24-13-28-12-18(24)20(19)22(25)27/h1-11,17-20H,12-13H2/b11-6+/t17-,18-,19+,20+/m1/s1
InChIKeyUNKLTRXXWKZTPX-QACNQIRISA-N
MW410.93 g/mol
LogP3.92
Rot. Bonds3

About (1R,2S,7R,8R)-10-(4-chlorophenyl)-7-[(E)-2-phenylethenyl]-4-thia-6,10-diazatricyclo[6.3.0.02,6]undecane-9,11-dione

(1R,2S,7R,8R)-10-(4-chlorophenyl)-7-[(E)-2-phenylethenyl]-4-thia-6,10-diazatricyclo[6.3.0.02,6]undecane-9,11-dione (PubChem CID 99023391) has the molecular formula C22H19ClN2O2S and a molecular weight of 410.93 g/mol. Its IUPAC name is (1R,2S,7R,8R)-10-(4-chlorophenyl)-7-[(E)-2-phenylethenyl]-4-thia-6,10-diazatricyclo[6.3.0.02,6]undecane-9,11-dione.

Molecular Properties

Compound Name(1R,2S,7R,8R)-10-(4-chlorophenyl)-7-[(E)-2-phenylethenyl]-4-thia-6,10-diazatricyclo[6.3.0.02,6]undecane-9,11-dione
PubChem CID99023391
Molecular FormulaC22H19ClN2O2S
Molecular Weight410.93 g/mol
Exact Mass410.09
IUPAC Name(1R,2S,7R,8R)-10-(4-chlorophenyl)-7-[(E)-2-phenylethenyl]-4-thia-6,10-diazatricyclo[6.3.0.02,6]undecane-9,11-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1c1ccc(Cl)cc1)[C@H]1CSCN1[C@@H]2/C=C/c1ccccc1
InChIInChI=1S/C22H19ClN2O2S/c23-15-7-9-16(10-8-15)25-21(26)19-17(11-6-14-4-2-1-3-5-14)24-13-28-12-18(24)20(19)22(25)27/h1-11,17-20H,12-13H2/b11-6+/t17-,18-,19+,20+/m1/s1
InChIKeyUNKLTRXXWKZTPX-QACNQIRISA-N
XLogP3.92
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.93
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2S,7R,8R)-10-(4-chlorophenyl)-7-[(E)-2-phenylethenyl]-4-thia-6,10-diazatricyclo[6.3.0.02,6]undecane-9,11-dione with MolForge

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Related Compounds

(1R,2R,7S,8R)-7-(3-chlorophenyl)-10-phenyl-4-thia-6,10-diazatricyclo[6.3.0.02,6]undecane-9,11-dione
CID 11875147
(3aS,6aR)-5-(4-chlorophenyl)-3-[(E)-2-(3-chlorophenyl)ethenyl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 139217971
(1S,2S,7S,8S)-10-phenyl-7-[(E)-2-phenylethenyl]-4-thia-10-aza-6-azoniatricyclo[6.3.0.02,6]undecane-9,11-dione
CID 7082427
(3aR,4S,7R,7aR)-2-(4-chlorophenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 11900144
(3aR,4S,7R,7aR)-2-(4-chlorophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11915068
(3aR,4R,9aR,9bS)-2-methyl-4-[(E)-2-phenylethenyl]-3a,4,6,7,8,9,9a,9b-octahydropyrrolo[3,4-a]indolizine-1,3-dione
CID 134846110
(3S,3aS,6aR)-2-(4-chlorophenyl)-3-[(E)-2-(2-nitrophenyl)ethenyl]-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 15856015
(3aS,4S,6R,6aR)-6-ethenyl-2-phenyl-4-[(Z)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 162435839
4-(4-chlorophenyl)-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
CID 3560766
1-(4-chlorophenyl)-3,4-diphenylpyrrolidine-2,5-dione
CID 71556473
(3aR,4S,6R,6aS)-2-(4-bromophenyl)-6-ethenyl-4-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 139250301
(4Z)-4-benzylidene-3-(4-chlorophenyl)-1,3-oxazolidin-2-one
CID 134098311

Frequently Asked Questions

What is the IUPAC name of (1R,2S,7R,8R)-10-(4-chlorophenyl)-7-[(E)-2-phenylethenyl]-4-thia-6,10-diazatricyclo[6.3.0.02,6]undecane-9,11-dione?
The IUPAC name of (1R,2S,7R,8R)-10-(4-chlorophenyl)-7-[(E)-2-phenylethenyl]-4-thia-6,10-diazatricyclo[6.3.0.02,6]undecane-9,11-dione (CID 99023391) is (1R,2S,7R,8R)-10-(4-chlorophenyl)-7-[(E)-2-phenylethenyl]-4-thia-6,10-diazatricyclo[6.3.0.02,6]undecane-9,11-dione.
What is the SMILES notation for (1R,2S,7R,8R)-10-(4-chlorophenyl)-7-[(E)-2-phenylethenyl]-4-thia-6,10-diazatricyclo[6.3.0.02,6]undecane-9,11-dione?
The canonical SMILES for (1R,2S,7R,8R)-10-(4-chlorophenyl)-7-[(E)-2-phenylethenyl]-4-thia-6,10-diazatricyclo[6.3.0.02,6]undecane-9,11-dione is O=C1[C@@H]2[C@@H](C(=O)N1c1ccc(Cl)cc1)[C@H]1CSCN1[C@@H]2/C=C/c1ccccc1.
What is the InChIKey of (1R,2S,7R,8R)-10-(4-chlorophenyl)-7-[(E)-2-phenylethenyl]-4-thia-6,10-diazatricyclo[6.3.0.02,6]undecane-9,11-dione?
The InChIKey is UNKLTRXXWKZTPX-QACNQIRISA-N. The full InChI is InChI=1S/C22H19ClN2O2S/c23-15-7-9-16(10-8-15)25-21(26)19-17(11-6-14-4-2-1-3-5-14)24-13-28-12-18(24)20(19)22(25)27/h1-11,17-20H,12-13H2/b11-6+/t17-,18-,19+,20+/m1/s1.
What are the key properties of (1R,2S,7R,8R)-10-(4-chlorophenyl)-7-[(E)-2-phenylethenyl]-4-thia-6,10-diazatricyclo[6.3.0.02,6]undecane-9,11-dione?
(1R,2S,7R,8R)-10-(4-chlorophenyl)-7-[(E)-2-phenylethenyl]-4-thia-6,10-diazatricyclo[6.3.0.02,6]undecane-9,11-dione has a molecular weight of 410.93 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,7R,8R)-10-(4-chlorophenyl)-7-[(E)-2-phenylethenyl]-4-thia-6,10-diazatricyclo[6.3.0.02,6]undecane-9,11-dione is sourced from PubChem (CID 99023391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).