10-[(3-methoxyphenyl)methyl]-4,7-dimethyl-3-thia-1,5,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-9-one

C17H16N4O2S — CID 154681883

IUPAC10-[(3-methoxyphenyl)methyl]-4,7-dimethyl-3-thia-1,5,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-9-one
SMILESCOc1cccc(Cn2ncn3c(c(C)c4nc(C)sc43)c2=O)c1
InChIInChI=1S/C17H16N4O2S/c1-10-14-17(24-11(2)19-14)20-9-18-21(16(22)15(10)20)8-12-5-4-6-13(7-12)23-3/h4-7,9H,8H2,1-3H3
InChIKeyJPGDTNNBWNSYDP-UHFFFAOYSA-N
MW340.41 g/mol
LogP2.78
Rot. Bonds3

About 10-[(3-methoxyphenyl)methyl]-4,7-dimethyl-3-thia-1,5,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-9-one

10-[(3-methoxyphenyl)methyl]-4,7-dimethyl-3-thia-1,5,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-9-one (PubChem CID 154681883) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is 10-[(3-methoxyphenyl)methyl]-4,7-dimethyl-3-thia-1,5,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-9-one.

Molecular Properties

Compound Name10-[(3-methoxyphenyl)methyl]-4,7-dimethyl-3-thia-1,5,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-9-one
PubChem CID154681883
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Name10-[(3-methoxyphenyl)methyl]-4,7-dimethyl-3-thia-1,5,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-9-one
SMILESCOc1cccc(Cn2ncn3c(c(C)c4nc(C)sc43)c2=O)c1
InChIInChI=1S/C17H16N4O2S/c1-10-14-17(24-11(2)19-14)20-9-18-21(16(22)15(10)20)8-12-5-4-6-13(7-12)23-3/h4-7,9H,8H2,1-3H3
InChIKeyJPGDTNNBWNSYDP-UHFFFAOYSA-N
XLogP2.78
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 10-[(3-methoxyphenyl)methyl]-4,7-dimethyl-3-thia-1,5,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-9-one with MolForge

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Related Compounds

7-(3-methoxyphenyl)-2-methyl-5-[(3-methylphenyl)methyl]-[1,3]thiazolo[4,5-d]pyridazin-4-one
CID 16906585
10-[(3-methoxyphenyl)methyl]-7-methyl-4-[(R)-methylsulfinyl]-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 93473084
4-bromo-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 44543602
10-[(3-methoxyphenyl)methyl]-4-methyl-9-oxo-3-thia-6,10,11-triazatricyclo[6.4.0.02,6]dodeca-1,4,7,11-tetraene-7-carboxamide
CID 154681897
4,5-dibromo-2-[(3-methoxyphenyl)methyl]pyridazin-3-one
CID 115576901
3-[(3-methoxyphenyl)methyl]-5,9-dimethylpyridazino[4,5-b]indol-4-one
CID 154681916
7-anilino-2-[(3-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
CID 95920779
3,5-dibromo-1-[(3-methoxyphenyl)methyl]-1,2,4-triazole
CID 50999870
1-[(3-methoxyphenyl)methyl]-1,2,4-triazole-3,5-diamine
CID 121320242
8-methyl-2-[(3-methylphenyl)methyl]-[1,2,4]triazino[4,5-a]indol-1-one
CID 20893858
1-[(3-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid
CID 82295044
3-[(3-methoxyphenyl)methyl]-5-methyl-8-(trifluoromethyl)pyridazino[4,5-b]indol-4-one
CID 154681762

Frequently Asked Questions

What is the IUPAC name of 10-[(3-methoxyphenyl)methyl]-4,7-dimethyl-3-thia-1,5,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-9-one?
The IUPAC name of 10-[(3-methoxyphenyl)methyl]-4,7-dimethyl-3-thia-1,5,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-9-one (CID 154681883) is 10-[(3-methoxyphenyl)methyl]-4,7-dimethyl-3-thia-1,5,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-9-one.
What is the SMILES notation for 10-[(3-methoxyphenyl)methyl]-4,7-dimethyl-3-thia-1,5,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-9-one?
The canonical SMILES for 10-[(3-methoxyphenyl)methyl]-4,7-dimethyl-3-thia-1,5,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-9-one is COc1cccc(Cn2ncn3c(c(C)c4nc(C)sc43)c2=O)c1.
What is the InChIKey of 10-[(3-methoxyphenyl)methyl]-4,7-dimethyl-3-thia-1,5,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-9-one?
The InChIKey is JPGDTNNBWNSYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S/c1-10-14-17(24-11(2)19-14)20-9-18-21(16(22)15(10)20)8-12-5-4-6-13(7-12)23-3/h4-7,9H,8H2,1-3H3.
What are the key properties of 10-[(3-methoxyphenyl)methyl]-4,7-dimethyl-3-thia-1,5,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-9-one?
10-[(3-methoxyphenyl)methyl]-4,7-dimethyl-3-thia-1,5,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-9-one has a molecular weight of 340.41 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(3-methoxyphenyl)methyl]-4,7-dimethyl-3-thia-1,5,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-9-one is sourced from PubChem (CID 154681883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).