5-(4-methoxyphenyl)-11-(3-methylthiophene-2-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C22H20N4O3S — CID 53184124

IUPAC5-(4-methoxyphenyl)-11-(3-methylthiophene-2-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCOc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)c2sccc2C)CC4)cc1
InChIInChI=1S/C22H20N4O3S/c1-13-8-10-30-20(13)22(28)25-9-7-17-16(12-25)21(27)26-19(23-17)11-18(24-26)14-3-5-15(29-2)6-4-14/h3-6,8,10-11,24H,7,9,12H2,1-2H3
InChIKeyTZFIJIYDIPGUTE-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.27
Rot. Bonds3

About 5-(4-methoxyphenyl)-11-(3-methylthiophene-2-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

5-(4-methoxyphenyl)-11-(3-methylthiophene-2-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 53184124) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-11-(3-methylthiophene-2-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-11-(3-methylthiophene-2-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID53184124
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC Name5-(4-methoxyphenyl)-11-(3-methylthiophene-2-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCOc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)c2sccc2C)CC4)cc1
InChIInChI=1S/C22H20N4O3S/c1-13-8-10-30-20(13)22(28)25-9-7-17-16(12-25)21(27)26-19(23-17)11-18(24-26)14-3-5-15(29-2)6-4-14/h3-6,8,10-11,24H,7,9,12H2,1-2H3
InChIKeyTZFIJIYDIPGUTE-UHFFFAOYSA-N
XLogP3.27
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-(4-methoxyphenyl)-11-(3-methylthiophene-2-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one with MolForge

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Related Compounds

11-(2,2-dimethylpropanoyl)-5-(4-methoxyphenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 53184136
N-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carboxamide
CID 53184141
N-[2-[5-(4-methoxyphenyl)-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-11-yl]-2-oxoethyl]-N-methyl-1H-imidazole-5-sulfonamide
CID 87052614
13-fluoro-5-(3-methylthiophene-2-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
CID 91632591
11-[3-(2-methoxyphenyl)propanoyl]-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 53184037
12-(2,6-dimethoxypyridine-3-carbonyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 53183858
5-(5,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-11-(4-fluorophenyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
CID 98075114
(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(3-methylthiophen-2-yl)methanone
CID 97404879
5-phenyl-12-(3-phenyl-1H-pyrazole-5-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 53183873
11-(4-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
CID 804448
5-phenyl-12-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 87052466
1-(3-methylthiophene-2-carbonyl)piperidin-4-one
CID 24696594

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-11-(3-methylthiophene-2-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 5-(4-methoxyphenyl)-11-(3-methylthiophene-2-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 53184124) is 5-(4-methoxyphenyl)-11-(3-methylthiophene-2-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 5-(4-methoxyphenyl)-11-(3-methylthiophene-2-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 5-(4-methoxyphenyl)-11-(3-methylthiophene-2-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)c2sccc2C)CC4)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-11-(3-methylthiophene-2-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is TZFIJIYDIPGUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S/c1-13-8-10-30-20(13)22(28)25-9-7-17-16(12-25)21(27)26-19(23-17)11-18(24-26)14-3-5-15(29-2)6-4-14/h3-6,8,10-11,24H,7,9,12H2,1-2H3.
What are the key properties of 5-(4-methoxyphenyl)-11-(3-methylthiophene-2-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
5-(4-methoxyphenyl)-11-(3-methylthiophene-2-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 420.49 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-11-(3-methylthiophene-2-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 53184124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).