3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)oxolan-2-one

C13H12N2O2S2 — CID 2999720

IUPAC3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)oxolan-2-one
SMILESO=C1OCCC1Sc1ncnc2sc3c(c12)CCC3
InChIInChI=1S/C13H12N2O2S2/c16-13-9(4-5-17-13)19-12-10-7-2-1-3-8(7)18-11(10)14-6-15-12/h6,9H,1-5H2
InChIKeyGKHMBHYENNTAPI-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.59
Rot. Bonds2

About 3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)oxolan-2-one

3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)oxolan-2-one (PubChem CID 2999720) has the molecular formula C13H12N2O2S2 and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)oxolan-2-one.

Molecular Properties

Compound Name3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)oxolan-2-one
PubChem CID2999720
Molecular FormulaC13H12N2O2S2
Molecular Weight292.38 g/mol
Exact Mass292.03
IUPAC Name3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)oxolan-2-one
SMILESO=C1OCCC1Sc1ncnc2sc3c(c12)CCC3
InChIInChI=1S/C13H12N2O2S2/c16-13-9(4-5-17-13)19-12-10-7-2-1-3-8(7)18-11(10)14-6-15-12/h6,9H,1-5H2
InChIKeyGKHMBHYENNTAPI-UHFFFAOYSA-N
XLogP2.59
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)oxolan-2-one with MolForge

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Related Compounds

(3S)-3-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]oxolan-2-one
CID 7637460
3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]oxolan-2-one
CID 17394319
(3R)-3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]oxolan-2-one
CID 7888148
2-[(3R)-2-oxooxolan-3-yl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 784105
11-[[(2S)-oxolan-2-yl]methyl]-10-[(3S)-2-oxooxolan-3-yl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 2561143
5-[(3R)-2-oxooxolan-3-yl]sulfanyl-4-phenyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 2545364
3-(4-methylphenyl)-2-[(3R)-2-oxooxolan-3-yl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7459412
4-(cyclohexylmethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 866036
3-(2-fluorophenyl)-2-[(3R)-2-oxooxolan-3-yl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2602161
3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propanoic acid
CID 35477207
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethanone
CID 1176276
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene
CID 4846404

Frequently Asked Questions

What is the IUPAC name of 3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)oxolan-2-one?
The IUPAC name of 3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)oxolan-2-one (CID 2999720) is 3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)oxolan-2-one.
What is the SMILES notation for 3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)oxolan-2-one?
The canonical SMILES for 3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)oxolan-2-one is O=C1OCCC1Sc1ncnc2sc3c(c12)CCC3.
What is the InChIKey of 3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)oxolan-2-one?
The InChIKey is GKHMBHYENNTAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S2/c16-13-9(4-5-17-13)19-12-10-7-2-1-3-8(7)18-11(10)14-6-15-12/h6,9H,1-5H2.
What are the key properties of 3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)oxolan-2-one?
3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)oxolan-2-one has a molecular weight of 292.38 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)oxolan-2-one is sourced from PubChem (CID 2999720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).