2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(4-phenyldiazenylphenyl)acetamide

C22H19N5O2S — CID 7629831

IUPAC2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(4-phenyldiazenylphenyl)acetamide
SMILESCc1sc2ncn(CC(=O)Nc3ccc(/N=N/c4ccccc4)cc3)c(=O)c2c1C
InChIInChI=1S/C22H19N5O2S/c1-14-15(2)30-21-20(14)22(29)27(13-23-21)12-19(28)24-16-8-10-18(11-9-16)26-25-17-6-4-3-5-7-17/h3-11,13H,12H2,1-2H3,(H,24,28)/b26-25+
InChIKeyXMZBWGGWHBYEOG-OCEACIFDSA-N
MW417.49 g/mol
LogP5.13
Rot. Bonds5

About 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(4-phenyldiazenylphenyl)acetamide

2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(4-phenyldiazenylphenyl)acetamide (PubChem CID 7629831) has the molecular formula C22H19N5O2S and a molecular weight of 417.49 g/mol. Its IUPAC name is 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(4-phenyldiazenylphenyl)acetamide.

Molecular Properties

Compound Name2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(4-phenyldiazenylphenyl)acetamide
PubChem CID7629831
Molecular FormulaC22H19N5O2S
Molecular Weight417.49 g/mol
Exact Mass417.13
IUPAC Name2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(4-phenyldiazenylphenyl)acetamide
SMILESCc1sc2ncn(CC(=O)Nc3ccc(/N=N/c4ccccc4)cc3)c(=O)c2c1C
InChIInChI=1S/C22H19N5O2S/c1-14-15(2)30-21-20(14)22(29)27(13-23-21)12-19(28)24-16-8-10-18(11-9-16)26-25-17-6-4-3-5-7-17/h3-11,13H,12H2,1-2H3,(H,24,28)/b26-25+
InChIKeyXMZBWGGWHBYEOG-OCEACIFDSA-N
XLogP5.13
TPSA88.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.49
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

4-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N,N-diethylbenzamide
CID 26899634
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]acetamide
CID 24591951
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(3-fluoro-4-methylphenyl)acetamide
CID 7104056
N-[(E)-benzylideneamino]-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 6871033
N-(4-fluorophenyl)-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 2792734
4-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-(4-phenoxyphenyl)butanamide
CID 22333912
N-(4-bromophenyl)-2-(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 27540162
N-(2,6-diethylphenyl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 1078246
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(2-propan-2-ylphenyl)acetamide
CID 1078247
3-[2-(4-carboxyanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23409280
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 6926063
[2-(4-methylanilino)-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 7939681

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(4-phenyldiazenylphenyl)acetamide?
The IUPAC name of 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(4-phenyldiazenylphenyl)acetamide (CID 7629831) is 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(4-phenyldiazenylphenyl)acetamide.
What is the SMILES notation for 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(4-phenyldiazenylphenyl)acetamide?
The canonical SMILES for 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(4-phenyldiazenylphenyl)acetamide is Cc1sc2ncn(CC(=O)Nc3ccc(/N=N/c4ccccc4)cc3)c(=O)c2c1C.
What is the InChIKey of 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(4-phenyldiazenylphenyl)acetamide?
The InChIKey is XMZBWGGWHBYEOG-OCEACIFDSA-N. The full InChI is InChI=1S/C22H19N5O2S/c1-14-15(2)30-21-20(14)22(29)27(13-23-21)12-19(28)24-16-8-10-18(11-9-16)26-25-17-6-4-3-5-7-17/h3-11,13H,12H2,1-2H3,(H,24,28)/b26-25+.
What are the key properties of 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(4-phenyldiazenylphenyl)acetamide?
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(4-phenyldiazenylphenyl)acetamide has a molecular weight of 417.49 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(4-phenyldiazenylphenyl)acetamide is sourced from PubChem (CID 7629831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).