3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]phenol

C16H15N3OS — CID 2537884

IUPAC3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]phenol
SMILESCc1nc(Nc2cccc(O)c2)c2c3c(sc2n1)CCC3
InChIInChI=1S/C16H15N3OS/c1-9-17-15(19-10-4-2-5-11(20)8-10)14-12-6-3-7-13(12)21-16(14)18-9/h2,4-5,8,20H,3,6-7H2,1H3,(H,17,18,19)
InChIKeyLNGNFNARGCTACK-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.94
Rot. Bonds2

About 3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]phenol

3-[(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 2537884) has the molecular formula C16H15N3OS and a molecular weight of 297.38 g/mol. Its IUPAC name is 3-[(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 Name3-[(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 CID2537884
Molecular FormulaC16H15N3OS
Molecular Weight297.38 g/mol
Exact Mass297.09
IUPAC Name3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]phenol
SMILESCc1nc(Nc2cccc(O)c2)c2c3c(sc2n1)CCC3
InChIInChI=1S/C16H15N3OS/c1-9-17-15(19-10-4-2-5-11(20)8-10)14-12-6-3-7-13(12)21-16(14)18-9/h2,4-5,8,20H,3,6-7H2,1H3,(H,17,18,19)
InChIKeyLNGNFNARGCTACK-UHFFFAOYSA-N
XLogP3.94
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(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 3-[(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 2537884) is 3-[(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 3-[(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 3-[(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 Cc1nc(Nc2cccc(O)c2)c2c3c(sc2n1)CCC3.
What is the InChIKey of 3-[(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 LNGNFNARGCTACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS/c1-9-17-15(19-10-4-2-5-11(20)8-10)14-12-6-3-7-13(12)21-16(14)18-9/h2,4-5,8,20H,3,6-7H2,1H3,(H,17,18,19).
What are the key properties of 3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]phenol?
3-[(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 297.38 g/mol, XLogP of 3.94, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(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 2537884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).