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

C16H13N4O2S+ — CID 163556634

IUPAC13-amino-5-(4-methoxyphenyl)-8-thia-3,5-diaza-10-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESCOc1ccc(-n2cnc3c(sc4[nH+]ccc(N)c43)c2=O)cc1
InChIInChI=1S/C16H12N4O2S/c1-22-10-4-2-9(3-5-10)20-8-19-13-12-11(17)6-7-18-15(12)23-14(13)16(20)21/h2-8H,1H3,(H2,17,18)/p+1
InChIKeyFNPPHVWDZWBPSN-UHFFFAOYSA-O
MW325.37 g/mol
LogP2.01
Rot. Bonds2

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

13-amino-5-(4-methoxyphenyl)-8-thia-3,5-diaza-10-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (PubChem CID 163556634) has the molecular formula C16H13N4O2S+ and a molecular weight of 325.37 g/mol. Its IUPAC name is 13-amino-5-(4-methoxyphenyl)-8-thia-3,5-diaza-10-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.

Molecular Properties

Compound Name13-amino-5-(4-methoxyphenyl)-8-thia-3,5-diaza-10-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
PubChem CID163556634
Molecular FormulaC16H13N4O2S+
Molecular Weight325.37 g/mol
Exact Mass325.08
IUPAC Name13-amino-5-(4-methoxyphenyl)-8-thia-3,5-diaza-10-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESCOc1ccc(-n2cnc3c(sc4[nH+]ccc(N)c43)c2=O)cc1
InChIInChI=1S/C16H12N4O2S/c1-22-10-4-2-9(3-5-10)20-8-19-13-12-11(17)6-7-18-15(12)23-14(13)16(20)21/h2-8H,1H3,(H2,17,18)/p+1
InChIKeyFNPPHVWDZWBPSN-UHFFFAOYSA-O
XLogP2.01
TPSA84.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 13-amino-5-(4-methoxyphenyl)-8-thia-3,5-diaza-10-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one with MolForge

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Related Compounds

13-amino-5-(4-methoxyphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 23656913
13-(3-aminoanilino)-5-(4-methoxyphenyl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 88987942
13-[cyclopropyl(methyl)amino]-5-(4-methoxyphenyl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 16730193
12-bromo-13-(2-hydroxyethylamino)-5-(4-methoxyphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 23657242
13-amino-5-(4-chlorophenyl)-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 46886138
16-(4-methoxyphenyl)-5-phenyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,9,11(15)-pentaen-6-one
CID 4115989
13-amino-11-(methylamino)-5-(4-methylphenyl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 46886169
9-(4-methoxyphenyl)-1H-purin-6-one
CID 135491131
6-methoxy-3-(4-methoxyphenyl)quinazolin-4-one
CID 127038187
4-(4-methoxyphenyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 930327
6,7-dimethoxy-3-(4-methoxyphenyl)quinazolin-4-one
CID 118722445
5-(4-methoxyphenyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 155806521

Frequently Asked Questions

What is the IUPAC name of 13-amino-5-(4-methoxyphenyl)-8-thia-3,5-diaza-10-azoniatricyclo[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)-8-thia-3,5-diaza-10-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (CID 163556634) is 13-amino-5-(4-methoxyphenyl)-8-thia-3,5-diaza-10-azoniatricyclo[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)-8-thia-3,5-diaza-10-azoniatricyclo[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)-8-thia-3,5-diaza-10-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is COc1ccc(-n2cnc3c(sc4[nH+]ccc(N)c43)c2=O)cc1.
What is the InChIKey of 13-amino-5-(4-methoxyphenyl)-8-thia-3,5-diaza-10-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The InChIKey is FNPPHVWDZWBPSN-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H12N4O2S/c1-22-10-4-2-9(3-5-10)20-8-19-13-12-11(17)6-7-18-15(12)23-14(13)16(20)21/h2-8H,1H3,(H2,17,18)/p+1.
What are the key properties of 13-amino-5-(4-methoxyphenyl)-8-thia-3,5-diaza-10-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
13-amino-5-(4-methoxyphenyl)-8-thia-3,5-diaza-10-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one has a molecular weight of 325.37 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-amino-5-(4-methoxyphenyl)-8-thia-3,5-diaza-10-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is sourced from PubChem (CID 163556634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).