7-(3-chlorophenyl)-10-phenyl-4-thia-6,10-diazatricyclo[6.3.0.02,6]undecane-9,11-dione

C20H17ClN2O2S — CID 3849277

IUPAC7-(3-chlorophenyl)-10-phenyl-4-thia-6,10-diazatricyclo[6.3.0.02,6]undecane-9,11-dione
SMILESO=C1C2C(C(=O)N1c1ccccc1)C(c1cccc(Cl)c1)N1CSCC21
InChIInChI=1S/C20H17ClN2O2S/c21-13-6-4-5-12(9-13)18-17-16(15-10-26-11-22(15)18)19(24)23(20(17)25)14-7-2-1-3-8-14/h1-9,15-18H,10-11H2
InChIKeyKRCZASBHGOCUQV-UHFFFAOYSA-N
MW384.89 g/mol
LogP3.58
Rot. Bonds2

About 7-(3-chlorophenyl)-10-phenyl-4-thia-6,10-diazatricyclo[6.3.0.02,6]undecane-9,11-dione

7-(3-chlorophenyl)-10-phenyl-4-thia-6,10-diazatricyclo[6.3.0.02,6]undecane-9,11-dione (PubChem CID 3849277) has the molecular formula C20H17ClN2O2S and a molecular weight of 384.89 g/mol. Its IUPAC name is 7-(3-chlorophenyl)-10-phenyl-4-thia-6,10-diazatricyclo[6.3.0.02,6]undecane-9,11-dione.

Molecular Properties

Compound Name7-(3-chlorophenyl)-10-phenyl-4-thia-6,10-diazatricyclo[6.3.0.02,6]undecane-9,11-dione
PubChem CID3849277
Molecular FormulaC20H17ClN2O2S
Molecular Weight384.89 g/mol
Exact Mass384.07
IUPAC Name7-(3-chlorophenyl)-10-phenyl-4-thia-6,10-diazatricyclo[6.3.0.02,6]undecane-9,11-dione
SMILESO=C1C2C(C(=O)N1c1ccccc1)C(c1cccc(Cl)c1)N1CSCC21
InChIInChI=1S/C20H17ClN2O2S/c21-13-6-4-5-12(9-13)18-17-16(15-10-26-11-22(15)18)19(24)23(20(17)25)14-7-2-1-3-8-14/h1-9,15-18H,10-11H2
InChIKeyKRCZASBHGOCUQV-UHFFFAOYSA-N
XLogP3.58
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.89
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(3-chlorophenyl)-10-phenyl-4-thia-6,10-diazatricyclo[6.3.0.02,6]undecane-9,11-dione?
The IUPAC name of 7-(3-chlorophenyl)-10-phenyl-4-thia-6,10-diazatricyclo[6.3.0.02,6]undecane-9,11-dione (CID 3849277) is 7-(3-chlorophenyl)-10-phenyl-4-thia-6,10-diazatricyclo[6.3.0.02,6]undecane-9,11-dione.
What is the SMILES notation for 7-(3-chlorophenyl)-10-phenyl-4-thia-6,10-diazatricyclo[6.3.0.02,6]undecane-9,11-dione?
The canonical SMILES for 7-(3-chlorophenyl)-10-phenyl-4-thia-6,10-diazatricyclo[6.3.0.02,6]undecane-9,11-dione is O=C1C2C(C(=O)N1c1ccccc1)C(c1cccc(Cl)c1)N1CSCC21.
What is the InChIKey of 7-(3-chlorophenyl)-10-phenyl-4-thia-6,10-diazatricyclo[6.3.0.02,6]undecane-9,11-dione?
The InChIKey is KRCZASBHGOCUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O2S/c21-13-6-4-5-12(9-13)18-17-16(15-10-26-11-22(15)18)19(24)23(20(17)25)14-7-2-1-3-8-14/h1-9,15-18H,10-11H2.
What are the key properties of 7-(3-chlorophenyl)-10-phenyl-4-thia-6,10-diazatricyclo[6.3.0.02,6]undecane-9,11-dione?
7-(3-chlorophenyl)-10-phenyl-4-thia-6,10-diazatricyclo[6.3.0.02,6]undecane-9,11-dione has a molecular weight of 384.89 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chlorophenyl)-10-phenyl-4-thia-6,10-diazatricyclo[6.3.0.02,6]undecane-9,11-dione is sourced from PubChem (CID 3849277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).