1-(3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)ethanone

C12H12N2O2S — CID 145417848

IUPAC1-(3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)ethanone
SMILESCC(=O)c1cc2c(s1)OCCn1ncc(C)c1-2
InChIInChI=1S/C12H12N2O2S/c1-7-6-13-14-3-4-16-12-9(11(7)14)5-10(17-12)8(2)15/h5-6H,3-4H2,1-2H3
InChIKeyKGSQJMSQFRMFDP-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.52
Rot. Bonds1

About 1-(3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)ethanone

1-(3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)ethanone (PubChem CID 145417848) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 1-(3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)ethanone.

Molecular Properties

Compound Name1-(3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)ethanone
PubChem CID145417848
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name1-(3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)ethanone
SMILESCC(=O)c1cc2c(s1)OCCn1ncc(C)c1-2
InChIInChI=1S/C12H12N2O2S/c1-7-6-13-14-3-4-16-12-9(11(7)14)5-10(17-12)8(2)15/h5-6H,3-4H2,1-2H3
InChIKeyKGSQJMSQFRMFDP-UHFFFAOYSA-N
XLogP2.52
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)ethanone?
The IUPAC name of 1-(3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)ethanone (CID 145417848) is 1-(3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)ethanone.
What is the SMILES notation for 1-(3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)ethanone?
The canonical SMILES for 1-(3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)ethanone is CC(=O)c1cc2c(s1)OCCn1ncc(C)c1-2.
What is the InChIKey of 1-(3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)ethanone?
The InChIKey is KGSQJMSQFRMFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-7-6-13-14-3-4-16-12-9(11(7)14)5-10(17-12)8(2)15/h5-6H,3-4H2,1-2H3.
What are the key properties of 1-(3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)ethanone?
1-(3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)ethanone has a molecular weight of 248.31 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)ethanone is sourced from PubChem (CID 145417848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).