6-hydroxy-11,13-dimethyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one

C12H10N2O2S — CID 54689174

IUPAC6-hydroxy-11,13-dimethyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
SMILESCc1cc(C)c2c(n1)sc1c(O)cc(=O)[nH]c12
InChIInChI=1S/C12H10N2O2S/c1-5-3-6(2)13-12-9(5)10-11(17-12)7(15)4-8(16)14-10/h3-4H,1-2H3,(H2,14,15,16)
InChIKeyXAGRKPWOKCOLSZ-UHFFFAOYSA-N
MW246.29 g/mol
LogP2.46
Rot. Bonds

About 6-hydroxy-11,13-dimethyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one

6-hydroxy-11,13-dimethyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one (PubChem CID 54689174) has the molecular formula C12H10N2O2S and a molecular weight of 246.29 g/mol. Its IUPAC name is 6-hydroxy-11,13-dimethyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one.

Molecular Properties

Compound Name6-hydroxy-11,13-dimethyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
PubChem CID54689174
Molecular FormulaC12H10N2O2S
Molecular Weight246.29 g/mol
Exact Mass246.05
IUPAC Name6-hydroxy-11,13-dimethyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
SMILESCc1cc(C)c2c(n1)sc1c(O)cc(=O)[nH]c12
InChIInChI=1S/C12H10N2O2S/c1-5-3-6(2)13-12-9(5)10-11(17-12)7(15)4-8(16)14-10/h3-4H,1-2H3,(H2,14,15,16)
InChIKeyXAGRKPWOKCOLSZ-UHFFFAOYSA-N
XLogP2.46
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-11,13-dimethyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one?
The IUPAC name of 6-hydroxy-11,13-dimethyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one (CID 54689174) is 6-hydroxy-11,13-dimethyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one.
What is the SMILES notation for 6-hydroxy-11,13-dimethyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one?
The canonical SMILES for 6-hydroxy-11,13-dimethyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one is Cc1cc(C)c2c(n1)sc1c(O)cc(=O)[nH]c12.
What is the InChIKey of 6-hydroxy-11,13-dimethyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one?
The InChIKey is XAGRKPWOKCOLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2S/c1-5-3-6(2)13-12-9(5)10-11(17-12)7(15)4-8(16)14-10/h3-4H,1-2H3,(H2,14,15,16).
What are the key properties of 6-hydroxy-11,13-dimethyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one?
6-hydroxy-11,13-dimethyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one has a molecular weight of 246.29 g/mol, XLogP of 2.46, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-11,13-dimethyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one is sourced from PubChem (CID 54689174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).