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

C20H16N4O2S — CID 54584887

IUPAC5-(4-methoxyphenyl)-13-[methyl(prop-2-ynyl)amino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESC#CCN(C)c1ccnc2sc3c(=O)n(-c4ccc(OC)cc4)cnc3c12
InChIInChI=1S/C20H16N4O2S/c1-4-11-23(2)15-9-10-21-19-16(15)17-18(27-19)20(25)24(12-22-17)13-5-7-14(26-3)8-6-13/h1,5-10,12H,11H2,2-3H3
InChIKeyNWFQFZGGFRIRHY-UHFFFAOYSA-N
MW376.44 g/mol
LogP3.07
Rot. Bonds4

About 5-(4-methoxyphenyl)-13-[methyl(prop-2-ynyl)amino]-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-[methyl(prop-2-ynyl)amino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (PubChem CID 54584887) has the molecular formula C20H16N4O2S and a molecular weight of 376.44 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-13-[methyl(prop-2-ynyl)amino]-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-[methyl(prop-2-ynyl)amino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
PubChem CID54584887
Molecular FormulaC20H16N4O2S
Molecular Weight376.44 g/mol
Exact Mass376.10
IUPAC Name5-(4-methoxyphenyl)-13-[methyl(prop-2-ynyl)amino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESC#CCN(C)c1ccnc2sc3c(=O)n(-c4ccc(OC)cc4)cnc3c12
InChIInChI=1S/C20H16N4O2S/c1-4-11-23(2)15-9-10-21-19-16(15)17-18(27-19)20(25)24(12-22-17)13-5-7-14(26-3)8-6-13/h1,5-10,12H,11H2,2-3H3
InChIKeyNWFQFZGGFRIRHY-UHFFFAOYSA-N
XLogP3.07
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-(4-methoxyphenyl)-13-[methyl(prop-2-ynyl)amino]-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-[methyl(prop-2-ynyl)amino]-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-[methyl(prop-2-ynyl)amino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (CID 54584887) is 5-(4-methoxyphenyl)-13-[methyl(prop-2-ynyl)amino]-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-[methyl(prop-2-ynyl)amino]-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-[methyl(prop-2-ynyl)amino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is C#CCN(C)c1ccnc2sc3c(=O)n(-c4ccc(OC)cc4)cnc3c12.
What is the InChIKey of 5-(4-methoxyphenyl)-13-[methyl(prop-2-ynyl)amino]-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 NWFQFZGGFRIRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O2S/c1-4-11-23(2)15-9-10-21-19-16(15)17-18(27-19)20(25)24(12-22-17)13-5-7-14(26-3)8-6-13/h1,5-10,12H,11H2,2-3H3.
What are the key properties of 5-(4-methoxyphenyl)-13-[methyl(prop-2-ynyl)amino]-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-[methyl(prop-2-ynyl)amino]-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 376.44 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-13-[methyl(prop-2-ynyl)amino]-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 54584887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).