3-(6-morpholin-4-yl-8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-4-yl)phenol

C19H20N4O2S — CID 56838481

IUPAC3-(6-morpholin-4-yl-8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-4-yl)phenol
SMILESOc1cccc(-c2nc(N3CCOCC3)c3sc4c(c3n2)CNCC4)c1
InChIInChI=1S/C19H20N4O2S/c24-13-3-1-2-12(10-13)18-21-16-14-11-20-5-4-15(14)26-17(16)19(22-18)23-6-8-25-9-7-23/h1-3,10,20,24H,4-9,11H2
InChIKeyOCASSCFGZBXJPP-UHFFFAOYSA-N
MW368.46 g/mol
LogP2.55
Rot. Bonds2

About 3-(6-morpholin-4-yl-8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-4-yl)phenol

3-(6-morpholin-4-yl-8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-4-yl)phenol (PubChem CID 56838481) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is 3-(6-morpholin-4-yl-8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-4-yl)phenol.

Molecular Properties

Compound Name3-(6-morpholin-4-yl-8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-4-yl)phenol
PubChem CID56838481
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Name3-(6-morpholin-4-yl-8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-4-yl)phenol
SMILESOc1cccc(-c2nc(N3CCOCC3)c3sc4c(c3n2)CNCC4)c1
InChIInChI=1S/C19H20N4O2S/c24-13-3-1-2-12(10-13)18-21-16-14-11-20-5-4-15(14)26-17(16)19(22-18)23-6-8-25-9-7-23/h1-3,10,20,24H,4-9,11H2
InChIKeyOCASSCFGZBXJPP-UHFFFAOYSA-N
XLogP2.55
TPSA70.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-morpholin-4-yl-6-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]phenol;hydrochloride
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CID 173099726
3-(6-morpholin-4-yl-9-piperidin-4-ylpurin-2-yl)phenol
CID 46225280
3-[7-[(dimethylamino)methyl]-4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenol
CID 42632987
3-(8-morpholin-4-yl-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl)phenol
CID 118213801
3-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenol
CID 89120666
3-[6-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol
CID 11496178
4-[2-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]morpholine
CID 171365331
3-[7-(aminomethyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenol
CID 131994380
N-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-methylprop-2-enamide
CID 58441410
3-[6-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol
CID 11619051
3-[6-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol
CID 11690718

Frequently Asked Questions

What is the IUPAC name of 3-(6-morpholin-4-yl-8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-4-yl)phenol?
The IUPAC name of 3-(6-morpholin-4-yl-8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-4-yl)phenol (CID 56838481) is 3-(6-morpholin-4-yl-8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-4-yl)phenol.
What is the SMILES notation for 3-(6-morpholin-4-yl-8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-4-yl)phenol?
The canonical SMILES for 3-(6-morpholin-4-yl-8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-4-yl)phenol is Oc1cccc(-c2nc(N3CCOCC3)c3sc4c(c3n2)CNCC4)c1.
What is the InChIKey of 3-(6-morpholin-4-yl-8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-4-yl)phenol?
The InChIKey is OCASSCFGZBXJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S/c24-13-3-1-2-12(10-13)18-21-16-14-11-20-5-4-15(14)26-17(16)19(22-18)23-6-8-25-9-7-23/h1-3,10,20,24H,4-9,11H2.
What are the key properties of 3-(6-morpholin-4-yl-8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-4-yl)phenol?
3-(6-morpholin-4-yl-8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-4-yl)phenol has a molecular weight of 368.46 g/mol, XLogP of 2.55, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-morpholin-4-yl-8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-4-yl)phenol is sourced from PubChem (CID 56838481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).