13-(4-tert-butylphenyl)-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-10-one

C20H22N2OS — CID 135459299

IUPAC13-(4-tert-butylphenyl)-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-10-one
SMILESCC(C)(C)c1ccc(C2=NCC(=O)Nc3sc4c(c32)CCC4)cc1
InChIInChI=1S/C20H22N2OS/c1-20(2,3)13-9-7-12(8-10-13)18-17-14-5-4-6-15(14)24-19(17)22-16(23)11-21-18/h7-10H,4-6,11H2,1-3H3,(H,22,23)
InChIKeyGFACIENSZQAQAR-UHFFFAOYSA-N
MW338.48 g/mol
LogP4.32
Rot. Bonds1

About 13-(4-tert-butylphenyl)-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-10-one

13-(4-tert-butylphenyl)-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-10-one (PubChem CID 135459299) has the molecular formula C20H22N2OS and a molecular weight of 338.48 g/mol. Its IUPAC name is 13-(4-tert-butylphenyl)-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-10-one.

Molecular Properties

Compound Name13-(4-tert-butylphenyl)-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-10-one
PubChem CID135459299
Molecular FormulaC20H22N2OS
Molecular Weight338.48 g/mol
Exact Mass338.15
IUPAC Name13-(4-tert-butylphenyl)-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-10-one
SMILESCC(C)(C)c1ccc(C2=NCC(=O)Nc3sc4c(c32)CCC4)cc1
InChIInChI=1S/C20H22N2OS/c1-20(2,3)13-9-7-12(8-10-13)18-17-14-5-4-6-15(14)24-19(17)22-16(23)11-21-18/h7-10H,4-6,11H2,1-3H3,(H,22,23)
InChIKeyGFACIENSZQAQAR-UHFFFAOYSA-N
XLogP4.32
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 13-(4-tert-butylphenyl)-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-10-one?
The IUPAC name of 13-(4-tert-butylphenyl)-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-10-one (CID 135459299) is 13-(4-tert-butylphenyl)-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-10-one.
What is the SMILES notation for 13-(4-tert-butylphenyl)-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-10-one?
The canonical SMILES for 13-(4-tert-butylphenyl)-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-10-one is CC(C)(C)c1ccc(C2=NCC(=O)Nc3sc4c(c32)CCC4)cc1.
What is the InChIKey of 13-(4-tert-butylphenyl)-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-10-one?
The InChIKey is GFACIENSZQAQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2OS/c1-20(2,3)13-9-7-12(8-10-13)18-17-14-5-4-6-15(14)24-19(17)22-16(23)11-21-18/h7-10H,4-6,11H2,1-3H3,(H,22,23).
What are the key properties of 13-(4-tert-butylphenyl)-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-10-one?
13-(4-tert-butylphenyl)-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-10-one has a molecular weight of 338.48 g/mol, XLogP of 4.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(4-tert-butylphenyl)-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-10-one is sourced from PubChem (CID 135459299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).