2-(5,11-dimethyl-2-oxo-10-thia-1,4,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraen-4-yl)-N-(3,4,5-trimethoxyphenyl)acetamide

C20H21N5O5S — CID 53019629

IUPAC2-(5,11-dimethyl-2-oxo-10-thia-1,4,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraen-4-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)Cn2c(C)cc3nc4sc(C)nn4c(=O)c32)cc(OC)c1OC
InChIInChI=1S/C20H21N5O5S/c1-10-6-13-17(19(27)25-20(22-13)31-11(2)23-25)24(10)9-16(26)21-12-7-14(28-3)18(30-5)15(8-12)29-4/h6-8H,9H2,1-5H3,(H,21,26)
InChIKeyHOUPUUBDIMKCBS-UHFFFAOYSA-N
MW443.49 g/mol
LogP2.39
Rot. Bonds6

About 2-(5,11-dimethyl-2-oxo-10-thia-1,4,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraen-4-yl)-N-(3,4,5-trimethoxyphenyl)acetamide

2-(5,11-dimethyl-2-oxo-10-thia-1,4,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraen-4-yl)-N-(3,4,5-trimethoxyphenyl)acetamide (PubChem CID 53019629) has the molecular formula C20H21N5O5S and a molecular weight of 443.49 g/mol. Its IUPAC name is 2-(5,11-dimethyl-2-oxo-10-thia-1,4,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraen-4-yl)-N-(3,4,5-trimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(5,11-dimethyl-2-oxo-10-thia-1,4,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraen-4-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
PubChem CID53019629
Molecular FormulaC20H21N5O5S
Molecular Weight443.49 g/mol
Exact Mass443.13
IUPAC Name2-(5,11-dimethyl-2-oxo-10-thia-1,4,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraen-4-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)Cn2c(C)cc3nc4sc(C)nn4c(=O)c32)cc(OC)c1OC
InChIInChI=1S/C20H21N5O5S/c1-10-6-13-17(19(27)25-20(22-13)31-11(2)23-25)24(10)9-16(26)21-12-7-14(28-3)18(30-5)15(8-12)29-4/h6-8H,9H2,1-5H3,(H,21,26)
InChIKeyHOUPUUBDIMKCBS-UHFFFAOYSA-N
XLogP2.39
TPSA108.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-(5,11-dimethyl-2-oxo-10-thia-1,4,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraen-4-yl)-N-(3,4,5-trimethoxyphenyl)acetamide with MolForge

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Related Compounds

2-(5,11-dimethyl-2-oxo-10-thia-1,4,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraen-4-yl)-N-(3-methylphenyl)acetamide
CID 53019616
N-(2,5-difluorophenyl)-2-(5,11-dimethyl-2-oxo-10-thia-1,4,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraen-4-yl)acetamide
CID 46860787
2-(5,11-dimethyl-2-oxo-10-thia-1,4,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraen-4-yl)-N,N-diethylacetamide
CID 46860784
2-(4-oxoquinazolin-3-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 7741631
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 26465780
2-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 5048859
2-(3-ethyl-2,4-dioxoquinazolin-1-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 6502231
2-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 36658790
N-(3,5-dimethoxyphenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide
CID 91908675
2-(4,5-dimethyl-6-oxo-2-pyrazin-2-ylpyrimidin-1-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 91887452
2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 35380372
2-(2,6-dimethyl-4-oxo-1-pyridinyl)-N-(4-methoxyphenyl)acetamide
CID 108794896

Frequently Asked Questions

What is the IUPAC name of 2-(5,11-dimethyl-2-oxo-10-thia-1,4,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraen-4-yl)-N-(3,4,5-trimethoxyphenyl)acetamide?
The IUPAC name of 2-(5,11-dimethyl-2-oxo-10-thia-1,4,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraen-4-yl)-N-(3,4,5-trimethoxyphenyl)acetamide (CID 53019629) is 2-(5,11-dimethyl-2-oxo-10-thia-1,4,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraen-4-yl)-N-(3,4,5-trimethoxyphenyl)acetamide.
What is the SMILES notation for 2-(5,11-dimethyl-2-oxo-10-thia-1,4,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraen-4-yl)-N-(3,4,5-trimethoxyphenyl)acetamide?
The canonical SMILES for 2-(5,11-dimethyl-2-oxo-10-thia-1,4,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraen-4-yl)-N-(3,4,5-trimethoxyphenyl)acetamide is COc1cc(NC(=O)Cn2c(C)cc3nc4sc(C)nn4c(=O)c32)cc(OC)c1OC.
What is the InChIKey of 2-(5,11-dimethyl-2-oxo-10-thia-1,4,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraen-4-yl)-N-(3,4,5-trimethoxyphenyl)acetamide?
The InChIKey is HOUPUUBDIMKCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O5S/c1-10-6-13-17(19(27)25-20(22-13)31-11(2)23-25)24(10)9-16(26)21-12-7-14(28-3)18(30-5)15(8-12)29-4/h6-8H,9H2,1-5H3,(H,21,26).
What are the key properties of 2-(5,11-dimethyl-2-oxo-10-thia-1,4,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraen-4-yl)-N-(3,4,5-trimethoxyphenyl)acetamide?
2-(5,11-dimethyl-2-oxo-10-thia-1,4,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraen-4-yl)-N-(3,4,5-trimethoxyphenyl)acetamide has a molecular weight of 443.49 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,11-dimethyl-2-oxo-10-thia-1,4,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraen-4-yl)-N-(3,4,5-trimethoxyphenyl)acetamide is sourced from PubChem (CID 53019629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).