13-amino-5-(4-methoxyphenyl)-11-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

C16H13N5O2S — CID 46886136

IUPAC13-amino-5-(4-methoxyphenyl)-11-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESCOc1ccc(-n2cnc3c(sc4nc(C)nc(N)c43)c2=O)cc1
InChIInChI=1S/C16H13N5O2S/c1-8-19-14(17)11-12-13(24-15(11)20-8)16(22)21(7-18-12)9-3-5-10(23-2)6-4-9/h3-7H,1-2H3,(H2,17,19,20)
InChIKeyNAXQMHFPIJJLAL-UHFFFAOYSA-N
MW339.38 g/mol
LogP2.29
Rot. Bonds2

About 13-amino-5-(4-methoxyphenyl)-11-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

13-amino-5-(4-methoxyphenyl)-11-methyl-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 46886136) has the molecular formula C16H13N5O2S and a molecular weight of 339.38 g/mol. Its IUPAC name is 13-amino-5-(4-methoxyphenyl)-11-methyl-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-amino-5-(4-methoxyphenyl)-11-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
PubChem CID46886136
Molecular FormulaC16H13N5O2S
Molecular Weight339.38 g/mol
Exact Mass339.08
IUPAC Name13-amino-5-(4-methoxyphenyl)-11-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESCOc1ccc(-n2cnc3c(sc4nc(C)nc(N)c43)c2=O)cc1
InChIInChI=1S/C16H13N5O2S/c1-8-19-14(17)11-12-13(24-15(11)20-8)16(22)21(7-18-12)9-3-5-10(23-2)6-4-9/h3-7H,1-2H3,(H2,17,19,20)
InChIKeyNAXQMHFPIJJLAL-UHFFFAOYSA-N
XLogP2.29
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 13-amino-5-(4-methoxyphenyl)-11-methyl-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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Related Compounds

Org-41841
CID 9887381
PMID23084894C9n
CID 16725048
5-(4-Methoxyphenyl)-13-((prop-2-yn-1-yl)amino)-8-thia-3,5,10-triazatricyclo(7.4.0.0^(2,7))trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 23634102
PMID23084894C10i
CID 57559562
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
9-(Dimethylamino)-3-(4-methoxyphenyl)-4-pyrido[1,2]thieno[3,4-d]pyrimidinone
CID 1208332
Ethyl 2-(2-methoxy-2-oxoethyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 6615568
N-tert-butyl-5-amino-4-(3-methoxyphenyl)-N-methyl-2-(methylthio)thieno[2,3-d]pyrimidine-6-carboxamide
CID 11654606
3-(Ethylamino)-11-(4-methoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-10-one
CID 16117432
11-(4-Methoxyphenyl)-3-(methylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-10-one
CID 16117433
3-(Dimethylamino)-11-(4-methoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-10-one
CID 16118815
3-(Cyclopropylamino)-11-(4-methoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-10-one
CID 16118816

Frequently Asked Questions

What is the IUPAC name of 13-amino-5-(4-methoxyphenyl)-11-methyl-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-amino-5-(4-methoxyphenyl)-11-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (CID 46886136) is 13-amino-5-(4-methoxyphenyl)-11-methyl-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-amino-5-(4-methoxyphenyl)-11-methyl-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-amino-5-(4-methoxyphenyl)-11-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is COc1ccc(-n2cnc3c(sc4nc(C)nc(N)c43)c2=O)cc1.
What is the InChIKey of 13-amino-5-(4-methoxyphenyl)-11-methyl-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 NAXQMHFPIJJLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O2S/c1-8-19-14(17)11-12-13(24-15(11)20-8)16(22)21(7-18-12)9-3-5-10(23-2)6-4-9/h3-7H,1-2H3,(H2,17,19,20).
What are the key properties of 13-amino-5-(4-methoxyphenyl)-11-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
13-amino-5-(4-methoxyphenyl)-11-methyl-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 339.38 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13-amino-5-(4-methoxyphenyl)-11-methyl-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 46886136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).