12,13-dimethyl-14-thia-9,16-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,11(15),12-hexaen-10-one

C15H12N2OS — CID 657968

IUPAC12,13-dimethyl-14-thia-9,16-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,11(15),12-hexaen-10-one
SMILESCc1sc2nc3n(c(=O)c2c1C)Cc1ccccc1-3
InChIInChI=1S/C15H12N2OS/c1-8-9(2)19-14-12(8)15(18)17-7-10-5-3-4-6-11(10)13(17)16-14/h3-6H,7H2,1-2H3
InChIKeyLJMSKGBTIJHIKD-UHFFFAOYSA-N
MW268.34 g/mol
LogP3.10
Rot. Bonds

About 12,13-dimethyl-14-thia-9,16-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,11(15),12-hexaen-10-one

12,13-dimethyl-14-thia-9,16-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,11(15),12-hexaen-10-one (PubChem CID 657968) has the molecular formula C15H12N2OS and a molecular weight of 268.34 g/mol. Its IUPAC name is 12,13-dimethyl-14-thia-9,16-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,11(15),12-hexaen-10-one.

Molecular Properties

Compound Name12,13-dimethyl-14-thia-9,16-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,11(15),12-hexaen-10-one
PubChem CID657968
Molecular FormulaC15H12N2OS
Molecular Weight268.34 g/mol
Exact Mass268.07
IUPAC Name12,13-dimethyl-14-thia-9,16-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,11(15),12-hexaen-10-one
SMILESCc1sc2nc3n(c(=O)c2c1C)Cc1ccccc1-3
InChIInChI=1S/C15H12N2OS/c1-8-9(2)19-14-12(8)15(18)17-7-10-5-3-4-6-11(10)13(17)16-14/h3-6H,7H2,1-2H3
InChIKeyLJMSKGBTIJHIKD-UHFFFAOYSA-N
XLogP3.10
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 12,13-dimethyl-14-thia-9,16-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,11(15),12-hexaen-10-one with MolForge

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Related Compounds

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CID 703728
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CID 1453222
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CID 1566536
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CID 709155
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CID 722503
2-[2-(4-Oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]isoindole-1,3-dione
CID 982524
3-pentyl-6-phenylthieno[2,3-d]pyrimidin-4(3H)-one
CID 1566535
N,N-diethyl[5-methyl-4-oxo-2-benzyl(3-hydrothiopheno[2,3-d]pyrimidin-6-yl)]car boxamide
CID 2108029

Frequently Asked Questions

What is the IUPAC name of 12,13-dimethyl-14-thia-9,16-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,11(15),12-hexaen-10-one?
The IUPAC name of 12,13-dimethyl-14-thia-9,16-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,11(15),12-hexaen-10-one (CID 657968) is 12,13-dimethyl-14-thia-9,16-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,11(15),12-hexaen-10-one.
What is the SMILES notation for 12,13-dimethyl-14-thia-9,16-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,11(15),12-hexaen-10-one?
The canonical SMILES for 12,13-dimethyl-14-thia-9,16-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,11(15),12-hexaen-10-one is Cc1sc2nc3n(c(=O)c2c1C)Cc1ccccc1-3.
What is the InChIKey of 12,13-dimethyl-14-thia-9,16-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,11(15),12-hexaen-10-one?
The InChIKey is LJMSKGBTIJHIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2OS/c1-8-9(2)19-14-12(8)15(18)17-7-10-5-3-4-6-11(10)13(17)16-14/h3-6H,7H2,1-2H3.
What are the key properties of 12,13-dimethyl-14-thia-9,16-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,11(15),12-hexaen-10-one?
12,13-dimethyl-14-thia-9,16-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,11(15),12-hexaen-10-one has a molecular weight of 268.34 g/mol, XLogP of 3.10, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12,13-dimethyl-14-thia-9,16-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,11(15),12-hexaen-10-one is sourced from PubChem (CID 657968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).