2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-N-(4-nitrophenyl)acetamide

C21H16N4O4S — CID 3487204

IUPAC2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-N-(4-nitrophenyl)acetamide
SMILESCc1ccc(-c2csc3ncnc(OCC(=O)Nc4ccc([N+](=O)[O-])cc4)c23)cc1
InChIInChI=1S/C21H16N4O4S/c1-13-2-4-14(5-3-13)17-11-30-21-19(17)20(22-12-23-21)29-10-18(26)24-15-6-8-16(9-7-15)25(27)28/h2-9,11-12H,10H2,1H3,(H,24,26)
InChIKeyOSCBWUQOIZJOBX-UHFFFAOYSA-N
MW420.45 g/mol
LogP4.59
Rot. Bonds6

About 2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-N-(4-nitrophenyl)acetamide

2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-N-(4-nitrophenyl)acetamide (PubChem CID 3487204) has the molecular formula C21H16N4O4S and a molecular weight of 420.45 g/mol. Its IUPAC name is 2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-N-(4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-N-(4-nitrophenyl)acetamide
PubChem CID3487204
Molecular FormulaC21H16N4O4S
Molecular Weight420.45 g/mol
Exact Mass420.09
IUPAC Name2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-N-(4-nitrophenyl)acetamide
SMILESCc1ccc(-c2csc3ncnc(OCC(=O)Nc4ccc([N+](=O)[O-])cc4)c23)cc1
InChIInChI=1S/C21H16N4O4S/c1-13-2-4-14(5-3-13)17-11-30-21-19(17)20(22-12-23-21)29-10-18(26)24-15-6-8-16(9-7-15)25(27)28/h2-9,11-12H,10H2,1H3,(H,24,26)
InChIKeyOSCBWUQOIZJOBX-UHFFFAOYSA-N
XLogP4.59
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-methylphenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)oxyacetamide
CID 2708025
N-(4-methoxyphenyl)-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxyacetamide
CID 2483746
N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxyacetamide
CID 3344765
N-tert-butyl-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxyacetamide
CID 2483706
N-[(4-methylphenyl)methyl]-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxyacetamide
CID 3909766
N-(2-ethylphenyl)-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxyacetamide
CID 112775965
N-(4-butan-2-ylphenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)oxyacetamide
CID 4202691
2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-N-(propan-2-ylcarbamoyl)acetamide
CID 2659377
N-(4-bromo-2-fluorophenyl)-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxyacetamide
CID 3969297
N-(2,5-dimethoxyphenyl)-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxyacetamide
CID 2483739
N-(1-methoxypropan-2-yl)-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxyacetamide
CID 84602431
2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)oxy-N-(4-piperidin-1-ylphenyl)acetamide
CID 2419526

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-N-(4-nitrophenyl)acetamide?
The IUPAC name of 2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-N-(4-nitrophenyl)acetamide (CID 3487204) is 2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-N-(4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-N-(4-nitrophenyl)acetamide?
The canonical SMILES for 2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-N-(4-nitrophenyl)acetamide is Cc1ccc(-c2csc3ncnc(OCC(=O)Nc4ccc([N+](=O)[O-])cc4)c23)cc1.
What is the InChIKey of 2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-N-(4-nitrophenyl)acetamide?
The InChIKey is OSCBWUQOIZJOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O4S/c1-13-2-4-14(5-3-13)17-11-30-21-19(17)20(22-12-23-21)29-10-18(26)24-15-6-8-16(9-7-15)25(27)28/h2-9,11-12H,10H2,1H3,(H,24,26).
What are the key properties of 2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-N-(4-nitrophenyl)acetamide?
2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-N-(4-nitrophenyl)acetamide has a molecular weight of 420.45 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 3487204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).