3-methylspiro[2lambda4-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,2'-3-oxa-2lambda4-thiatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-4,4'-dione

C23H15NO3S — CID 2801960

IUPAC3-methylspiro[2lambda4-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,2'-3-oxa-2lambda4-thiatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-4,4'-dione
SMILESCN1C(=O)c2cccc3cccc(c23)S12OC(=O)c1cccc3cccc2c13
InChIInChI=1S/C23H15NO3S/c1-24-22(25)16-10-2-6-14-8-4-12-18(20(14)16)28(24)19-13-5-9-15-7-3-11-17(21(15)19)23(26)27-28/h2-13H,1H3
InChIKeyMEXALLSBOJVUCP-UHFFFAOYSA-N
MW385.44 g/mol
LogP5.30
Rot. Bonds

About 3-methylspiro[2lambda4-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,2'-3-oxa-2lambda4-thiatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-4,4'-dione

3-methylspiro[2lambda4-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,2'-3-oxa-2lambda4-thiatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-4,4'-dione (PubChem CID 2801960) has the molecular formula C23H15NO3S and a molecular weight of 385.44 g/mol. Its IUPAC name is 3-methylspiro[2lambda4-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,2'-3-oxa-2lambda4-thiatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-4,4'-dione.

Molecular Properties

Compound Name3-methylspiro[2lambda4-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,2'-3-oxa-2lambda4-thiatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-4,4'-dione
PubChem CID2801960
Molecular FormulaC23H15NO3S
Molecular Weight385.44 g/mol
Exact Mass385.08
IUPAC Name3-methylspiro[2lambda4-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,2'-3-oxa-2lambda4-thiatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-4,4'-dione
SMILESCN1C(=O)c2cccc3cccc(c23)S12OC(=O)c1cccc3cccc2c13
InChIInChI=1S/C23H15NO3S/c1-24-22(25)16-10-2-6-14-8-4-12-18(20(14)16)28(24)19-13-5-9-15-7-3-11-17(21(15)19)23(26)27-28/h2-13H,1H3
InChIKeyMEXALLSBOJVUCP-UHFFFAOYSA-N
XLogP5.30
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.44
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-methylspiro[2lambda4-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,2'-3-oxa-2lambda4-thiatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-4,4'-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methylspiro[2lambda4-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,2'-3-oxa-2lambda4-thiatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-4,4'-dione?
The IUPAC name of 3-methylspiro[2lambda4-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,2'-3-oxa-2lambda4-thiatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-4,4'-dione (CID 2801960) is 3-methylspiro[2lambda4-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,2'-3-oxa-2lambda4-thiatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-4,4'-dione.
What is the SMILES notation for 3-methylspiro[2lambda4-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,2'-3-oxa-2lambda4-thiatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-4,4'-dione?
The canonical SMILES for 3-methylspiro[2lambda4-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,2'-3-oxa-2lambda4-thiatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-4,4'-dione is CN1C(=O)c2cccc3cccc(c23)S12OC(=O)c1cccc3cccc2c13.
What is the InChIKey of 3-methylspiro[2lambda4-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,2'-3-oxa-2lambda4-thiatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-4,4'-dione?
The InChIKey is MEXALLSBOJVUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15NO3S/c1-24-22(25)16-10-2-6-14-8-4-12-18(20(14)16)28(24)19-13-5-9-15-7-3-11-17(21(15)19)23(26)27-28/h2-13H,1H3.
What are the key properties of 3-methylspiro[2lambda4-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,2'-3-oxa-2lambda4-thiatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-4,4'-dione?
3-methylspiro[2lambda4-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,2'-3-oxa-2lambda4-thiatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-4,4'-dione has a molecular weight of 385.44 g/mol, XLogP of 5.30, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylspiro[2lambda4-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,2'-3-oxa-2lambda4-thiatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-4,4'-dione is sourced from PubChem (CID 2801960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).