6-(3,5-dimethoxyphenyl)-11-oxo-11λ4-thia-2,8,12-triazatricyclo[6.3.2.04,13]trideca-1,3,5,12-tetraen-7-one;methane

C18H19N3O4S — CID 69157963

IUPAC6-(3,5-dimethoxyphenyl)-11-oxo-11λ4-thia-2,8,12-triazatricyclo[6.3.2.04,13]trideca-1,3,5,12-tetraen-7-one;methane
SMILESC.COc1cc(OC)cc(-c2cc3cnc4nc3n(c2=O)CCS4=O)c1
InChIInChI=1S/C17H15N3O4S.CH4/c1-23-12-5-10(6-13(8-12)24-2)14-7-11-9-18-17-19-15(11)20(16(14)21)3-4-25(17)22;/h5-9H,3-4H2,1-2H3;1H4
InChIKeyOCTBVDSFIMEZPZ-UHFFFAOYSA-N
MW373.43 g/mol
LogP2.23
Rot. Bonds3

About 6-(3,5-dimethoxyphenyl)-11-oxo-11λ4-thia-2,8,12-triazatricyclo[6.3.2.04,13]trideca-1,3,5,12-tetraen-7-one;methane

6-(3,5-dimethoxyphenyl)-11-oxo-11λ4-thia-2,8,12-triazatricyclo[6.3.2.04,13]trideca-1,3,5,12-tetraen-7-one;methane (PubChem CID 69157963) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is 6-(3,5-dimethoxyphenyl)-11-oxo-11λ4-thia-2,8,12-triazatricyclo[6.3.2.04,13]trideca-1,3,5,12-tetraen-7-one;methane.

Molecular Properties

Compound Name6-(3,5-dimethoxyphenyl)-11-oxo-11λ4-thia-2,8,12-triazatricyclo[6.3.2.04,13]trideca-1,3,5,12-tetraen-7-one;methane
PubChem CID69157963
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Name6-(3,5-dimethoxyphenyl)-11-oxo-11λ4-thia-2,8,12-triazatricyclo[6.3.2.04,13]trideca-1,3,5,12-tetraen-7-one;methane
SMILESC.COc1cc(OC)cc(-c2cc3cnc4nc3n(c2=O)CCS4=O)c1
InChIInChI=1S/C17H15N3O4S.CH4/c1-23-12-5-10(6-13(8-12)24-2)14-7-11-9-18-17-19-15(11)20(16(14)21)3-4-25(17)22;/h5-9H,3-4H2,1-2H3;1H4
InChIKeyOCTBVDSFIMEZPZ-UHFFFAOYSA-N
XLogP2.23
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-(3,5-dimethoxyphenyl)-11-oxo-11λ4-thia-2,8,12-triazatricyclo[6.3.2.04,13]trideca-1,3,5,12-tetraen-7-one;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-chloro-3-(3,5-dimethoxyphenyl)-1-(oxetan-3-yl)-1,6-naphthyridin-2-one
CID 146474784
tert-butyl 4-[3-[6-(3,5-dimethoxyphenyl)-2-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]propyl]piperazine-1-carboxylate
CID 137491299
tert-butyl N-[(3R,4S)-4-[[6-(3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-5-phenyloxolan-3-yl]carbamate
CID 129167745
6-(4-methoxyphenyl)-8-methyl-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one
CID 135382571
2-cyclopentyl-9-oxo-6-oxa-9λ4-thia-2,11,14-triazatricyclo[8.3.1.14,13]pentadeca-1(14),4(15),10,12-tetraen-3-one;methane
CID 69205923
6-(3,5-dimethoxyphenyl)-2-[[2-[2-(dimethylamino)ethoxy]-4-pyridinyl]amino]-8-ethylpyrido[2,3-d]pyrimidin-7-one
CID 22220189
tert-butyl N-[6-[2-[6-(3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-2-pyridinyl]carbamate
CID 140782230
6-(2-chloro-3,5-dimethoxyphenyl)-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
CID 137491286
5-(3,5-dimethoxyphenyl)-2-methoxypyridine-3-carboxylic acid
CID 53223784
7-chloro-3-(3,5-dimethoxyphenyl)-2-methyl-2,6-naphthyridin-1-one
CID 135180205
3-(3,5-dimethoxyphenyl)-7-(3-methylpiperazin-1-yl)chromen-2-one
CID 123141054
4-(3,5-dimethoxyphenyl)pyridine-3-carboxylic acid
CID 53229470

Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethoxyphenyl)-11-oxo-11λ4-thia-2,8,12-triazatricyclo[6.3.2.04,13]trideca-1,3,5,12-tetraen-7-one;methane?
The IUPAC name of 6-(3,5-dimethoxyphenyl)-11-oxo-11λ4-thia-2,8,12-triazatricyclo[6.3.2.04,13]trideca-1,3,5,12-tetraen-7-one;methane (CID 69157963) is 6-(3,5-dimethoxyphenyl)-11-oxo-11λ4-thia-2,8,12-triazatricyclo[6.3.2.04,13]trideca-1,3,5,12-tetraen-7-one;methane.
What is the SMILES notation for 6-(3,5-dimethoxyphenyl)-11-oxo-11λ4-thia-2,8,12-triazatricyclo[6.3.2.04,13]trideca-1,3,5,12-tetraen-7-one;methane?
The canonical SMILES for 6-(3,5-dimethoxyphenyl)-11-oxo-11λ4-thia-2,8,12-triazatricyclo[6.3.2.04,13]trideca-1,3,5,12-tetraen-7-one;methane is C.COc1cc(OC)cc(-c2cc3cnc4nc3n(c2=O)CCS4=O)c1.
What is the InChIKey of 6-(3,5-dimethoxyphenyl)-11-oxo-11λ4-thia-2,8,12-triazatricyclo[6.3.2.04,13]trideca-1,3,5,12-tetraen-7-one;methane?
The InChIKey is OCTBVDSFIMEZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4S.CH4/c1-23-12-5-10(6-13(8-12)24-2)14-7-11-9-18-17-19-15(11)20(16(14)21)3-4-25(17)22;/h5-9H,3-4H2,1-2H3;1H4.
What are the key properties of 6-(3,5-dimethoxyphenyl)-11-oxo-11λ4-thia-2,8,12-triazatricyclo[6.3.2.04,13]trideca-1,3,5,12-tetraen-7-one;methane?
6-(3,5-dimethoxyphenyl)-11-oxo-11λ4-thia-2,8,12-triazatricyclo[6.3.2.04,13]trideca-1,3,5,12-tetraen-7-one;methane has a molecular weight of 373.43 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethoxyphenyl)-11-oxo-11λ4-thia-2,8,12-triazatricyclo[6.3.2.04,13]trideca-1,3,5,12-tetraen-7-one;methane is sourced from PubChem (CID 69157963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).