5-[[(2R)-oxolan-2-yl]methyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione

C13H13N3O3S2 — CID 34925223

IUPAC5-[[(2R)-oxolan-2-yl]methyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione
SMILESO=C1CSc2sc3c(=O)n(C[C@H]4CCCO4)cnc3c2N1
InChIInChI=1S/C13H13N3O3S2/c17-8-5-20-13-10(15-8)9-11(21-13)12(18)16(6-14-9)4-7-2-1-3-19-7/h6-7H,1-5H2,(H,15,17)/t7-/m1/s1
InChIKeyFBADGHJFSKWFKR-SSDOTTSWSA-N
MW323.40 g/mol
LogP1.68
Rot. Bonds2

About 5-[[(2R)-oxolan-2-yl]methyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione

5-[[(2R)-oxolan-2-yl]methyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione (PubChem CID 34925223) has the molecular formula C13H13N3O3S2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 5-[[(2R)-oxolan-2-yl]methyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione.

Molecular Properties

Compound Name5-[[(2R)-oxolan-2-yl]methyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione
PubChem CID34925223
Molecular FormulaC13H13N3O3S2
Molecular Weight323.40 g/mol
Exact Mass323.04
IUPAC Name5-[[(2R)-oxolan-2-yl]methyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione
SMILESO=C1CSc2sc3c(=O)n(C[C@H]4CCCO4)cnc3c2N1
InChIInChI=1S/C13H13N3O3S2/c17-8-5-20-13-10(15-8)9-11(21-13)12(18)16(6-14-9)4-7-2-1-3-19-7/h6-7H,1-5H2,(H,15,17)/t7-/m1/s1
InChIKeyFBADGHJFSKWFKR-SSDOTTSWSA-N
XLogP1.68
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[[(2R)-oxolan-2-yl]methyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione with MolForge

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Related Compounds

5-[(2R)-2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione
CID 51699311
5-[(2S)-2-(furan-2-yl)-2-morpholin-4-ylethyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione
CID 51699283
5-[2-piperidin-1-yl-2-(4-propan-2-ylphenyl)ethyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione
CID 46299949
3-(oxolan-2-ylmethyl)-7-phenylthieno[3,2-d]pyrimidin-4-one
CID 90331972
5-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione
CID 39868407
6-methyl-3-(oxolan-2-ylmethyl)pyrimidin-4-one
CID 126857529
7,8-dimethoxy-3-[[(2S)-oxolan-2-yl]methyl]-5H-pyrimido[5,4-b]indol-4-one
CID 906916
1,3-dimethyl-7-(oxan-2-ylmethyl)purine-2,6-dione
CID 18775675
3-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one
CID 24533866
9-(oxolan-2-ylmethyl)-6-piperazin-1-ylpurine
CID 155941202
2-chloro-1-[[(2S)-oxolan-2-yl]methyl]imidazole
CID 87111262
[1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-5-yl]methanamine
CID 94934820

Frequently Asked Questions

What is the IUPAC name of 5-[[(2R)-oxolan-2-yl]methyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione?
The IUPAC name of 5-[[(2R)-oxolan-2-yl]methyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione (CID 34925223) is 5-[[(2R)-oxolan-2-yl]methyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione.
What is the SMILES notation for 5-[[(2R)-oxolan-2-yl]methyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione?
The canonical SMILES for 5-[[(2R)-oxolan-2-yl]methyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione is O=C1CSc2sc3c(=O)n(C[C@H]4CCCO4)cnc3c2N1.
What is the InChIKey of 5-[[(2R)-oxolan-2-yl]methyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione?
The InChIKey is FBADGHJFSKWFKR-SSDOTTSWSA-N. The full InChI is InChI=1S/C13H13N3O3S2/c17-8-5-20-13-10(15-8)9-11(21-13)12(18)16(6-14-9)4-7-2-1-3-19-7/h6-7H,1-5H2,(H,15,17)/t7-/m1/s1.
What are the key properties of 5-[[(2R)-oxolan-2-yl]methyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione?
5-[[(2R)-oxolan-2-yl]methyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione has a molecular weight of 323.40 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R)-oxolan-2-yl]methyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione is sourced from PubChem (CID 34925223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).