5-(4-methoxyphenyl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

C20H18N4O2S — CID 54585406

IUPAC5-(4-methoxyphenyl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESC=C(C)CNc1ccnc2sc3c(=O)n(-c4ccc(OC)cc4)cnc3c12
InChIInChI=1S/C20H18N4O2S/c1-12(2)10-22-15-8-9-21-19-16(15)17-18(27-19)20(25)24(11-23-17)13-4-6-14(26-3)7-5-13/h4-9,11H,1,10H2,2-3H3,(H,21,22)
InChIKeySCSSZXFNHBOMBS-UHFFFAOYSA-N
MW378.46 g/mol
LogP3.99
Rot. Bonds5

About 5-(4-methoxyphenyl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

5-(4-methoxyphenyl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (PubChem CID 54585406) has the molecular formula C20H18N4O2S and a molecular weight of 378.46 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-13-(2-methylprop-2-enylamino)-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 Name5-(4-methoxyphenyl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
PubChem CID54585406
Molecular FormulaC20H18N4O2S
Molecular Weight378.46 g/mol
Exact Mass378.12
IUPAC Name5-(4-methoxyphenyl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESC=C(C)CNc1ccnc2sc3c(=O)n(-c4ccc(OC)cc4)cnc3c12
InChIInChI=1S/C20H18N4O2S/c1-12(2)10-22-15-8-9-21-19-16(15)17-18(27-19)20(25)24(11-23-17)13-4-6-14(26-3)7-5-13/h4-9,11H,1,10H2,2-3H3,(H,21,22)
InChIKeySCSSZXFNHBOMBS-UHFFFAOYSA-N
XLogP3.99
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-(4-methoxyphenyl)-13-(2-methylprop-2-enylamino)-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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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-13-(2-methylprop-2-enylamino)-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 5-(4-methoxyphenyl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (CID 54585406) is 5-(4-methoxyphenyl)-13-(2-methylprop-2-enylamino)-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 5-(4-methoxyphenyl)-13-(2-methylprop-2-enylamino)-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 5-(4-methoxyphenyl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is C=C(C)CNc1ccnc2sc3c(=O)n(-c4ccc(OC)cc4)cnc3c12.
What is the InChIKey of 5-(4-methoxyphenyl)-13-(2-methylprop-2-enylamino)-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 SCSSZXFNHBOMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2S/c1-12(2)10-22-15-8-9-21-19-16(15)17-18(27-19)20(25)24(11-23-17)13-4-6-14(26-3)7-5-13/h4-9,11H,1,10H2,2-3H3,(H,21,22).
What are the key properties of 5-(4-methoxyphenyl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
5-(4-methoxyphenyl)-13-(2-methylprop-2-enylamino)-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 378.46 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-13-(2-methylprop-2-enylamino)-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 54585406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).