5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-4-yl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone

C12H11N3O2S2 — CID 79029603

IUPAC5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-4-yl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
SMILESO=C(c1cc2c(nc3sccn32)s1)N1CC[C@H](O)C1
InChIInChI=1S/C12H11N3O2S2/c16-7-1-2-14(6-7)11(17)9-5-8-10(19-9)13-12-15(8)3-4-18-12/h3-5,7,16H,1-2,6H2/t7-/m0/s1
InChIKeyXEELEFJBJXVSRY-ZETCQYMHSA-N
MW293.37 g/mol
LogP1.82
Rot. Bonds1

About 5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-4-yl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone

5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-4-yl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone (PubChem CID 79029603) has the molecular formula C12H11N3O2S2 and a molecular weight of 293.37 g/mol. Its IUPAC name is 5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-4-yl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-4-yl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
PubChem CID79029603
Molecular FormulaC12H11N3O2S2
Molecular Weight293.37 g/mol
Exact Mass293.03
IUPAC Name5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-4-yl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
SMILESO=C(c1cc2c(nc3sccn32)s1)N1CC[C@H](O)C1
InChIInChI=1S/C12H11N3O2S2/c16-7-1-2-14(6-7)11(17)9-5-8-10(19-9)13-12-15(8)3-4-18-12/h3-5,7,16H,1-2,6H2/t7-/m0/s1
InChIKeyXEELEFJBJXVSRY-ZETCQYMHSA-N
XLogP1.82
TPSA57.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-4-yl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
The IUPAC name of 5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-4-yl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone (CID 79029603) is 5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-4-yl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for 5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-4-yl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for 5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-4-yl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone is O=C(c1cc2c(nc3sccn32)s1)N1CC[C@H](O)C1.
What is the InChIKey of 5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-4-yl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
The InChIKey is XEELEFJBJXVSRY-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H11N3O2S2/c16-7-1-2-14(6-7)11(17)9-5-8-10(19-9)13-12-15(8)3-4-18-12/h3-5,7,16H,1-2,6H2/t7-/m0/s1.
What are the key properties of 5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-4-yl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-4-yl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone has a molecular weight of 293.37 g/mol, XLogP of 1.82, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-4-yl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 79029603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).