N-(4-bromo-2-fluorophenyl)-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxyacetamide

C21H15BrFN3O2S — CID 3969297

IUPACN-(4-bromo-2-fluorophenyl)-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxyacetamide
SMILESCc1ccc(-c2csc3ncnc(OCC(=O)Nc4ccc(Br)cc4F)c23)cc1
InChIInChI=1S/C21H15BrFN3O2S/c1-12-2-4-13(5-3-12)15-10-29-21-19(15)20(24-11-25-21)28-9-18(27)26-17-7-6-14(22)8-16(17)23/h2-8,10-11H,9H2,1H3,(H,26,27)
InChIKeyJIMCXJXXXLMXBL-UHFFFAOYSA-N
MW472.34 g/mol
LogP5.59
Rot. Bonds5

About N-(4-bromo-2-fluorophenyl)-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxyacetamide

N-(4-bromo-2-fluorophenyl)-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxyacetamide (PubChem CID 3969297) has the molecular formula C21H15BrFN3O2S and a molecular weight of 472.34 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxyacetamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxyacetamide
PubChem CID3969297
Molecular FormulaC21H15BrFN3O2S
Molecular Weight472.34 g/mol
Exact Mass471.01
IUPAC NameN-(4-bromo-2-fluorophenyl)-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxyacetamide
SMILESCc1ccc(-c2csc3ncnc(OCC(=O)Nc4ccc(Br)cc4F)c23)cc1
InChIInChI=1S/C21H15BrFN3O2S/c1-12-2-4-13(5-3-12)15-10-29-21-19(15)20(24-11-25-21)28-9-18(27)26-17-7-6-14(22)8-16(17)23/h2-8,10-11H,9H2,1H3,(H,26,27)
InChIKeyJIMCXJXXXLMXBL-UHFFFAOYSA-N
XLogP5.59
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.34
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,5-difluorophenyl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyacetamide
CID 2483830
N-(2,5-dimethoxyphenyl)-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxyacetamide
CID 2483739
N-(4-methylphenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)oxyacetamide
CID 2708025
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
2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-N-(4-nitrophenyl)acetamide
CID 3487204
2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-N-(propan-2-ylcarbamoyl)acetamide
CID 2659377
N-(1-methoxypropan-2-yl)-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxyacetamide
CID 84602431
N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxyacetamide
CID 3344765
N-(4-bromo-2-fluorophenyl)-2-[6-methyl-2-(4-methylphenyl)pyrimidin-4-yl]oxyacetamide
CID 53136824
N-butan-2-yl-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyacetamide
CID 4005509
2-(4-bromo-2-fluorophenoxy)-N-(2-bromo-4-methylphenyl)acetamide
CID 26524063

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxyacetamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxyacetamide (CID 3969297) is N-(4-bromo-2-fluorophenyl)-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxyacetamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxyacetamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxyacetamide is Cc1ccc(-c2csc3ncnc(OCC(=O)Nc4ccc(Br)cc4F)c23)cc1.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxyacetamide?
The InChIKey is JIMCXJXXXLMXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrFN3O2S/c1-12-2-4-13(5-3-12)15-10-29-21-19(15)20(24-11-25-21)28-9-18(27)26-17-7-6-14(22)8-16(17)23/h2-8,10-11H,9H2,1H3,(H,26,27).
What are the key properties of N-(4-bromo-2-fluorophenyl)-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxyacetamide?
N-(4-bromo-2-fluorophenyl)-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxyacetamide has a molecular weight of 472.34 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxyacetamide is sourced from PubChem (CID 3969297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).