6,11-dimethyl-4-phenyl-8-thiophen-2-yl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione

C20H15N5O2S — CID 135859946

IUPAC6,11-dimethyl-4-phenyl-8-thiophen-2-yl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione
SMILESCc1nn(-c2ccccc2)c2nc3[nH]c(=O)n(C)c(=O)c3c(-c3cccs3)c12
InChIInChI=1S/C20H15N5O2S/c1-11-14-15(13-9-6-10-28-13)16-17(22-20(27)24(2)19(16)26)21-18(14)25(23-11)12-7-4-3-5-8-12/h3-10H,1-2H3,(H,21,22,27)
InChIKeyMLYFQGBTNBOATJ-UHFFFAOYSA-N
MW389.44 g/mol
LogP3.00
Rot. Bonds2

About 6,11-dimethyl-4-phenyl-8-thiophen-2-yl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione

6,11-dimethyl-4-phenyl-8-thiophen-2-yl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione (PubChem CID 135859946) has the molecular formula C20H15N5O2S and a molecular weight of 389.44 g/mol. Its IUPAC name is 6,11-dimethyl-4-phenyl-8-thiophen-2-yl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione.

Molecular Properties

Compound Name6,11-dimethyl-4-phenyl-8-thiophen-2-yl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione
PubChem CID135859946
Molecular FormulaC20H15N5O2S
Molecular Weight389.44 g/mol
Exact Mass389.09
IUPAC Name6,11-dimethyl-4-phenyl-8-thiophen-2-yl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione
SMILESCc1nn(-c2ccccc2)c2nc3[nH]c(=O)n(C)c(=O)c3c(-c3cccs3)c12
InChIInChI=1S/C20H15N5O2S/c1-11-14-15(13-9-6-10-28-13)16-17(22-20(27)24(2)19(16)26)21-18(14)25(23-11)12-7-4-3-5-8-12/h3-10H,1-2H3,(H,21,22,27)
InChIKeyMLYFQGBTNBOATJ-UHFFFAOYSA-N
XLogP3.00
TPSA85.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6,11-dimethyl-4-phenyl-8-thiophen-2-yl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione with MolForge

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Related Compounds

6,11-dimethyl-8-(3-nitrophenyl)-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione
CID 135859945
3-methyl-5-phenyl-8-thiophen-2-yl-4,5,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),2(6),3,7-tetraene
CID 53472904
[(1S)-2-oxocyclohexyl] 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 2407842
6-methyl-8-(4-methylsulfanylphenyl)-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione
CID 135653384
8-(3-bromophenyl)-6,11,13-trimethyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione
CID 102516934
6,10-dimethyl-4,12-diphenyl-8-pyridin-2-yl-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene
CID 11165952
N-[4-(difluoromethoxy)phenyl]-3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 2469100
1-cyanoethyl 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 42898574
6,11,13-trimethyl-8-(3-nitrophenyl)-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione
CID 102516933
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 42970739
[2-oxo-2-(prop-2-enylamino)ethyl] 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 2607247
[2-(N-methylanilino)-2-oxoethyl] 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 4543520

Frequently Asked Questions

What is the IUPAC name of 6,11-dimethyl-4-phenyl-8-thiophen-2-yl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione?
The IUPAC name of 6,11-dimethyl-4-phenyl-8-thiophen-2-yl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione (CID 135859946) is 6,11-dimethyl-4-phenyl-8-thiophen-2-yl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione.
What is the SMILES notation for 6,11-dimethyl-4-phenyl-8-thiophen-2-yl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione?
The canonical SMILES for 6,11-dimethyl-4-phenyl-8-thiophen-2-yl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione is Cc1nn(-c2ccccc2)c2nc3[nH]c(=O)n(C)c(=O)c3c(-c3cccs3)c12.
What is the InChIKey of 6,11-dimethyl-4-phenyl-8-thiophen-2-yl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione?
The InChIKey is MLYFQGBTNBOATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O2S/c1-11-14-15(13-9-6-10-28-13)16-17(22-20(27)24(2)19(16)26)21-18(14)25(23-11)12-7-4-3-5-8-12/h3-10H,1-2H3,(H,21,22,27).
What are the key properties of 6,11-dimethyl-4-phenyl-8-thiophen-2-yl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione?
6,11-dimethyl-4-phenyl-8-thiophen-2-yl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione has a molecular weight of 389.44 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,11-dimethyl-4-phenyl-8-thiophen-2-yl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione is sourced from PubChem (CID 135859946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).