2-methoxy-5-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]phenol

C17H17N3O2S — CID 2537842

IUPAC2-methoxy-5-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]phenol
SMILESCOc1ccc(Nc2nc(C)nc3sc4c(c23)CCC4)cc1O
InChIInChI=1S/C17H17N3O2S/c1-9-18-16(20-10-6-7-13(22-2)12(21)8-10)15-11-4-3-5-14(11)23-17(15)19-9/h6-8,21H,3-5H2,1-2H3,(H,18,19,20)
InChIKeyHHGGLHHWJITQJW-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.95
Rot. Bonds3

About 2-methoxy-5-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]phenol

2-methoxy-5-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]phenol (PubChem CID 2537842) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 2-methoxy-5-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]phenol.

Molecular Properties

Compound Name2-methoxy-5-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]phenol
PubChem CID2537842
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name2-methoxy-5-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]phenol
SMILESCOc1ccc(Nc2nc(C)nc3sc4c(c23)CCC4)cc1O
InChIInChI=1S/C17H17N3O2S/c1-9-18-16(20-10-6-7-13(22-2)12(21)8-10)15-11-4-3-5-14(11)23-17(15)19-9/h6-8,21H,3-5H2,1-2H3,(H,18,19,20)
InChIKeyHHGGLHHWJITQJW-UHFFFAOYSA-N
XLogP3.95
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-methoxy-5-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]phenol?
The IUPAC name of 2-methoxy-5-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]phenol (CID 2537842) is 2-methoxy-5-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]phenol.
What is the SMILES notation for 2-methoxy-5-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]phenol?
The canonical SMILES for 2-methoxy-5-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]phenol is COc1ccc(Nc2nc(C)nc3sc4c(c23)CCC4)cc1O.
What is the InChIKey of 2-methoxy-5-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]phenol?
The InChIKey is HHGGLHHWJITQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-9-18-16(20-10-6-7-13(22-2)12(21)8-10)15-11-4-3-5-14(11)23-17(15)19-9/h6-8,21H,3-5H2,1-2H3,(H,18,19,20).
What are the key properties of 2-methoxy-5-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]phenol?
2-methoxy-5-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]phenol has a molecular weight of 327.41 g/mol, XLogP of 3.95, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]phenol is sourced from PubChem (CID 2537842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).