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

C19H14N4O2S — CID 23634102

IUPAC5-(4-methoxyphenyl)-13-(prop-2-ynylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESC#CCNc1ccnc2sc3c(=O)n(-c4ccc(OC)cc4)cnc3c12
InChIInChI=1S/C19H14N4O2S/c1-3-9-20-14-8-10-21-18-15(14)16-17(26-18)19(24)23(11-22-16)12-4-6-13(25-2)7-5-12/h1,4-8,10-11H,9H2,2H3,(H,20,21)
InChIKeyWIAAIYJUCDAKFY-UHFFFAOYSA-N
MW362.41 g/mol
LogP3.05
Rot. Bonds4

About 5-(4-methoxyphenyl)-13-(prop-2-ynylamino)-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-(prop-2-ynylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (PubChem CID 23634102) has the molecular formula C19H14N4O2S and a molecular weight of 362.41 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-13-(prop-2-ynylamino)-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-(prop-2-ynylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
PubChem CID23634102
Molecular FormulaC19H14N4O2S
Molecular Weight362.41 g/mol
Exact Mass362.08
IUPAC Name5-(4-methoxyphenyl)-13-(prop-2-ynylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESC#CCNc1ccnc2sc3c(=O)n(-c4ccc(OC)cc4)cnc3c12
InChIInChI=1S/C19H14N4O2S/c1-3-9-20-14-8-10-21-18-15(14)16-17(26-18)19(24)23(11-22-16)12-4-6-13(25-2)7-5-12/h1,4-8,10-11H,9H2,2H3,(H,20,21)
InChIKeyWIAAIYJUCDAKFY-UHFFFAOYSA-N
XLogP3.05
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-(4-methoxyphenyl)-13-(prop-2-ynylamino)-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-(prop-2-ynylamino)-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-(prop-2-ynylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (CID 23634102) is 5-(4-methoxyphenyl)-13-(prop-2-ynylamino)-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-(prop-2-ynylamino)-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-(prop-2-ynylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is C#CCNc1ccnc2sc3c(=O)n(-c4ccc(OC)cc4)cnc3c12.
What is the InChIKey of 5-(4-methoxyphenyl)-13-(prop-2-ynylamino)-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 WIAAIYJUCDAKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O2S/c1-3-9-20-14-8-10-21-18-15(14)16-17(26-18)19(24)23(11-22-16)12-4-6-13(25-2)7-5-12/h1,4-8,10-11H,9H2,2H3,(H,20,21).
What are the key properties of 5-(4-methoxyphenyl)-13-(prop-2-ynylamino)-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-(prop-2-ynylamino)-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 362.41 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-13-(prop-2-ynylamino)-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 23634102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).