4-(4-chlorophenyl)-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one

C15H11ClN2OS — CID 899011

IUPAC4-(4-chlorophenyl)-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
SMILESO=c1c2c(-c3ccc(Cl)cc3)csc2nc2n1CCC2
InChIInChI=1S/C15H11ClN2OS/c16-10-5-3-9(4-6-10)11-8-20-14-13(11)15(19)18-7-1-2-12(18)17-14/h3-6,8H,1-2,7H2
InChIKeyAZIPSSOTXZOXSI-UHFFFAOYSA-N
MW302.79 g/mol
LogP3.72
Rot. Bonds1

About 4-(4-chlorophenyl)-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one

4-(4-chlorophenyl)-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (PubChem CID 899011) has the molecular formula C15H11ClN2OS and a molecular weight of 302.79 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
PubChem CID899011
Molecular FormulaC15H11ClN2OS
Molecular Weight302.79 g/mol
Exact Mass302.03
IUPAC Name4-(4-chlorophenyl)-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
SMILESO=c1c2c(-c3ccc(Cl)cc3)csc2nc2n1CCC2
InChIInChI=1S/C15H11ClN2OS/c16-10-5-3-9(4-6-10)11-8-20-14-13(11)15(19)18-7-1-2-12(18)17-14/h3-6,8H,1-2,7H2
InChIKeyAZIPSSOTXZOXSI-UHFFFAOYSA-N
XLogP3.72
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.79
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The IUPAC name of 4-(4-chlorophenyl)-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (CID 899011) is 4-(4-chlorophenyl)-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one.
What is the SMILES notation for 4-(4-chlorophenyl)-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The canonical SMILES for 4-(4-chlorophenyl)-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one is O=c1c2c(-c3ccc(Cl)cc3)csc2nc2n1CCC2.
What is the InChIKey of 4-(4-chlorophenyl)-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The InChIKey is AZIPSSOTXZOXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2OS/c16-10-5-3-9(4-6-10)11-8-20-14-13(11)15(19)18-7-1-2-12(18)17-14/h3-6,8H,1-2,7H2.
What are the key properties of 4-(4-chlorophenyl)-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
4-(4-chlorophenyl)-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one has a molecular weight of 302.79 g/mol, XLogP of 3.72, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one is sourced from PubChem (CID 899011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).