13-(2-methylprop-2-enylamino)-5-phenyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

C18H15N5OS — CID 54582003

IUPAC13-(2-methylprop-2-enylamino)-5-phenyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESC=C(C)CNc1ncnc2sc3c(=O)n(-c4ccccc4)cnc3c12
InChIInChI=1S/C18H15N5OS/c1-11(2)8-19-16-13-14-15(25-17(13)21-9-20-16)18(24)23(10-22-14)12-6-4-3-5-7-12/h3-7,9-10H,1,8H2,2H3,(H,19,20,21)
InChIKeyOUMPJKLCJUSVBG-UHFFFAOYSA-N
MW349.42 g/mol
LogP3.38
Rot. Bonds4

About 13-(2-methylprop-2-enylamino)-5-phenyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

13-(2-methylprop-2-enylamino)-5-phenyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (PubChem CID 54582003) has the molecular formula C18H15N5OS and a molecular weight of 349.42 g/mol. Its IUPAC name is 13-(2-methylprop-2-enylamino)-5-phenyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.

Molecular Properties

Compound Name13-(2-methylprop-2-enylamino)-5-phenyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
PubChem CID54582003
Molecular FormulaC18H15N5OS
Molecular Weight349.42 g/mol
Exact Mass349.10
IUPAC Name13-(2-methylprop-2-enylamino)-5-phenyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESC=C(C)CNc1ncnc2sc3c(=O)n(-c4ccccc4)cnc3c12
InChIInChI=1S/C18H15N5OS/c1-11(2)8-19-16-13-14-15(25-17(13)21-9-20-16)18(24)23(10-22-14)12-6-4-3-5-7-12/h3-7,9-10H,1,8H2,2H3,(H,19,20,21)
InChIKeyOUMPJKLCJUSVBG-UHFFFAOYSA-N
XLogP3.38
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 13-(2-methylprop-2-enylamino)-5-phenyl-8-thia-3,5,10,12-tetrazatricyclo[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 13-(2-methylprop-2-enylamino)-5-phenyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The IUPAC name of 13-(2-methylprop-2-enylamino)-5-phenyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (CID 54582003) is 13-(2-methylprop-2-enylamino)-5-phenyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.
What is the SMILES notation for 13-(2-methylprop-2-enylamino)-5-phenyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The canonical SMILES for 13-(2-methylprop-2-enylamino)-5-phenyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is C=C(C)CNc1ncnc2sc3c(=O)n(-c4ccccc4)cnc3c12.
What is the InChIKey of 13-(2-methylprop-2-enylamino)-5-phenyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The InChIKey is OUMPJKLCJUSVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5OS/c1-11(2)8-19-16-13-14-15(25-17(13)21-9-20-16)18(24)23(10-22-14)12-6-4-3-5-7-12/h3-7,9-10H,1,8H2,2H3,(H,19,20,21).
What are the key properties of 13-(2-methylprop-2-enylamino)-5-phenyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
13-(2-methylprop-2-enylamino)-5-phenyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one has a molecular weight of 349.42 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2-methylprop-2-enylamino)-5-phenyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is sourced from PubChem (CID 54582003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).