13-methoxy-5-(5-methyl-1-bicyclo[5.1.0]octa-2,5-dienyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

C19H17N3O2S — CID 143487800

IUPAC13-methoxy-5-(5-methyl-1-bicyclo[5.1.0]octa-2,5-dienyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESCOc1ccnc2sc3c(=O)n(C45C=CCC(C)=CC4C5)cnc3c12
InChIInChI=1S/C19H17N3O2S/c1-11-4-3-6-19(9-12(19)8-11)22-10-21-15-14-13(24-2)5-7-20-17(14)25-16(15)18(22)23/h3,5-8,10,12H,4,9H2,1-2H3
InChIKeyGQZKZPBSBLSOOZ-UHFFFAOYSA-N
MW351.43 g/mol
LogP3.64
Rot. Bonds2

About 13-methoxy-5-(5-methyl-1-bicyclo[5.1.0]octa-2,5-dienyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

13-methoxy-5-(5-methyl-1-bicyclo[5.1.0]octa-2,5-dienyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (PubChem CID 143487800) has the molecular formula C19H17N3O2S and a molecular weight of 351.43 g/mol. Its IUPAC name is 13-methoxy-5-(5-methyl-1-bicyclo[5.1.0]octa-2,5-dienyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.

Molecular Properties

Compound Name13-methoxy-5-(5-methyl-1-bicyclo[5.1.0]octa-2,5-dienyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
PubChem CID143487800
Molecular FormulaC19H17N3O2S
Molecular Weight351.43 g/mol
Exact Mass351.10
IUPAC Name13-methoxy-5-(5-methyl-1-bicyclo[5.1.0]octa-2,5-dienyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESCOc1ccnc2sc3c(=O)n(C45C=CCC(C)=CC4C5)cnc3c12
InChIInChI=1S/C19H17N3O2S/c1-11-4-3-6-19(9-12(19)8-11)22-10-21-15-14-13(24-2)5-7-20-17(14)25-16(15)18(22)23/h3,5-8,10,12H,4,9H2,1-2H3
InChIKeyGQZKZPBSBLSOOZ-UHFFFAOYSA-N
XLogP3.64
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 13-methoxy-5-(5-methyl-1-bicyclo[5.1.0]octa-2,5-dienyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one with MolForge

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Related Compounds

13-bromo-5-(4-methoxycyclohexyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 143160268
5-(6-methoxy-3-bicyclo[4.1.0]hepta-2,4-dienyl)-13-[methyl(propyl)amino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 143160173
13-amino-5-(4-methoxyphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 23656913
[5-(4-methylphenyl)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-13-yl] trifluoromethanesulfinate
CID 143159718
13-(dimethylamino)-5-(6-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 153048129
5-(2-fluoro-4-methoxyphenyl)-13-methoxy-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 58837085
5-cycloheptyl-13-pyrrol-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 143160527
5-(4-methylphenyl)-13-pyrrolidin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 11646239
5-[(2E,4Z)-hepta-2,4-dien-3-yl]-13-prop-2-ynoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 143160589
13-(dimethylamino)-5-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;13-(dimethylamino)-5-piperidin-4-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 158600251
13-[cyclopropyl(methyl)amino]-5-(4-methoxyphenyl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 16730193
N-[13-(dimethylamino)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl]cyclobutanecarboxamide
CID 143159780

Frequently Asked Questions

What is the IUPAC name of 13-methoxy-5-(5-methyl-1-bicyclo[5.1.0]octa-2,5-dienyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The IUPAC name of 13-methoxy-5-(5-methyl-1-bicyclo[5.1.0]octa-2,5-dienyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (CID 143487800) is 13-methoxy-5-(5-methyl-1-bicyclo[5.1.0]octa-2,5-dienyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.
What is the SMILES notation for 13-methoxy-5-(5-methyl-1-bicyclo[5.1.0]octa-2,5-dienyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The canonical SMILES for 13-methoxy-5-(5-methyl-1-bicyclo[5.1.0]octa-2,5-dienyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is COc1ccnc2sc3c(=O)n(C45C=CCC(C)=CC4C5)cnc3c12.
What is the InChIKey of 13-methoxy-5-(5-methyl-1-bicyclo[5.1.0]octa-2,5-dienyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The InChIKey is GQZKZPBSBLSOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2S/c1-11-4-3-6-19(9-12(19)8-11)22-10-21-15-14-13(24-2)5-7-20-17(14)25-16(15)18(22)23/h3,5-8,10,12H,4,9H2,1-2H3.
What are the key properties of 13-methoxy-5-(5-methyl-1-bicyclo[5.1.0]octa-2,5-dienyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
13-methoxy-5-(5-methyl-1-bicyclo[5.1.0]octa-2,5-dienyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one has a molecular weight of 351.43 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methoxy-5-(5-methyl-1-bicyclo[5.1.0]octa-2,5-dienyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is sourced from PubChem (CID 143487800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).