11-(2,5-dimethylpyrrol-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

C15H15N3OS — CID 2308073

IUPAC11-(2,5-dimethylpyrrol-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCc1ccc(C)n1-n1cnc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C15H15N3OS/c1-9-6-7-10(2)18(9)17-8-16-14-13(15(17)19)11-4-3-5-12(11)20-14/h6-8H,3-5H2,1-2H3
InChIKeyJAMDVUFFSLYCRN-UHFFFAOYSA-N
MW285.37 g/mol
LogP2.68
Rot. Bonds1

About 11-(2,5-dimethylpyrrol-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

11-(2,5-dimethylpyrrol-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (PubChem CID 2308073) has the molecular formula C15H15N3OS and a molecular weight of 285.37 g/mol. Its IUPAC name is 11-(2,5-dimethylpyrrol-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.

Molecular Properties

Compound Name11-(2,5-dimethylpyrrol-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
PubChem CID2308073
Molecular FormulaC15H15N3OS
Molecular Weight285.37 g/mol
Exact Mass285.09
IUPAC Name11-(2,5-dimethylpyrrol-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCc1ccc(C)n1-n1cnc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C15H15N3OS/c1-9-6-7-10(2)18(9)17-8-16-14-13(15(17)19)11-4-3-5-12(11)20-14/h6-8H,3-5H2,1-2H3
InChIKeyJAMDVUFFSLYCRN-UHFFFAOYSA-N
XLogP2.68
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 11-(2,5-dimethylpyrrol-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The IUPAC name of 11-(2,5-dimethylpyrrol-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (CID 2308073) is 11-(2,5-dimethylpyrrol-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.
What is the SMILES notation for 11-(2,5-dimethylpyrrol-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The canonical SMILES for 11-(2,5-dimethylpyrrol-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is Cc1ccc(C)n1-n1cnc2sc3c(c2c1=O)CCC3.
What is the InChIKey of 11-(2,5-dimethylpyrrol-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The InChIKey is JAMDVUFFSLYCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3OS/c1-9-6-7-10(2)18(9)17-8-16-14-13(15(17)19)11-4-3-5-12(11)20-14/h6-8H,3-5H2,1-2H3.
What are the key properties of 11-(2,5-dimethylpyrrol-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
11-(2,5-dimethylpyrrol-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one has a molecular weight of 285.37 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2,5-dimethylpyrrol-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is sourced from PubChem (CID 2308073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).