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

C18H15BrN4O3S — CID 23657242

IUPAC12-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
SMILESCOc1ccc(-n2cnc3c(sc4ncc(Br)c(NCCO)c43)c2=O)cc1
InChIInChI=1S/C18H15BrN4O3S/c1-26-11-4-2-10(3-5-11)23-9-22-15-13-14(20-6-7-24)12(19)8-21-17(13)27-16(15)18(23)25/h2-5,8-9,24H,6-7H2,1H3,(H,20,21)
InChIKeyIHCNENIPDWLDPY-UHFFFAOYSA-N
MW447.31 g/mol
LogP3.17
Rot. Bonds5

About 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

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 (PubChem CID 23657242) has the molecular formula C18H15BrN4O3S and a molecular weight of 447.31 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12-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
PubChem CID23657242
Molecular FormulaC18H15BrN4O3S
Molecular Weight447.31 g/mol
Exact Mass446.00
IUPAC Name12-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
SMILESCOc1ccc(-n2cnc3c(sc4ncc(Br)c(NCCO)c43)c2=O)cc1
InChIInChI=1S/C18H15BrN4O3S/c1-26-11-4-2-10(3-5-11)23-9-22-15-13-14(20-6-7-24)12(19)8-21-17(13)27-16(15)18(23)25/h2-5,8-9,24H,6-7H2,1H3,(H,20,21)
InChIKeyIHCNENIPDWLDPY-UHFFFAOYSA-N
XLogP3.17
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.31
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

12-bromo-5-(4-chlorophenyl)-13-[[(2S)-2-hydroxypropyl]amino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;ethane
CID 143431636
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-[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
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-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
12-bromo-5-(3-bromo-4-hydroxyphenyl)-13-(dimethylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 70331363
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
5-(4-bromophenyl)-13-(prop-2-enylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 23634323
5-(4-methylphenyl)-13-(prop-2-ynylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 54582004
5-(3-fluoro-4-methoxyphenyl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 54584889
5-(2-fluoro-4-methoxyphenyl)-13-(prop-2-ynylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 54582005
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(-n2cnc3c(sc4ncc(Br)c(NCCO)c43)c2=O)cc1.
What is the InChIKey of 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?
The InChIKey is IHCNENIPDWLDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN4O3S/c1-26-11-4-2-10(3-5-11)23-9-22-15-13-14(20-6-7-24)12(19)8-21-17(13)27-16(15)18(23)25/h2-5,8-9,24H,6-7H2,1H3,(H,20,21).
What are the key properties of 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?
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 has a molecular weight of 447.31 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23657242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).