N-(4-bromophenyl)-2-(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide

C21H16BrN3O2S — CID 27540162

IUPACN-(4-bromophenyl)-2-(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
SMILESCc1c(-c2ccccc2)sc2ncn(CC(=O)Nc3ccc(Br)cc3)c(=O)c12
InChIInChI=1S/C21H16BrN3O2S/c1-13-18-20(28-19(13)14-5-3-2-4-6-14)23-12-25(21(18)27)11-17(26)24-16-9-7-15(22)8-10-16/h2-10,12H,11H2,1H3,(H,24,26)
InChIKeyHMTQHSQSXHZAIO-UHFFFAOYSA-N
MW454.35 g/mol
LogP4.83
Rot. Bonds4

About N-(4-bromophenyl)-2-(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide

N-(4-bromophenyl)-2-(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide (PubChem CID 27540162) has the molecular formula C21H16BrN3O2S and a molecular weight of 454.35 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
PubChem CID27540162
Molecular FormulaC21H16BrN3O2S
Molecular Weight454.35 g/mol
Exact Mass453.01
IUPAC NameN-(4-bromophenyl)-2-(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
SMILESCc1c(-c2ccccc2)sc2ncn(CC(=O)Nc3ccc(Br)cc3)c(=O)c12
InChIInChI=1S/C21H16BrN3O2S/c1-13-18-20(28-19(13)14-5-3-2-4-6-14)23-12-25(21(18)27)11-17(26)24-16-9-7-15(22)8-10-16/h2-10,12H,11H2,1H3,(H,24,26)
InChIKeyHMTQHSQSXHZAIO-UHFFFAOYSA-N
XLogP4.83
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.35
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[2-(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetyl]phenyl]acetamide
CID 55380138
2-(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 27540196
N-(4-bromophenyl)-2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 44636416
N-(2,5-dimethylpyrazol-3-yl)-2-(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 51288176
2-[5-methyl-4-oxo-6-(3-phenyl-1,2,4-oxadiazol-5-yl)thieno[2,3-d]pyrimidin-3-yl]-N-phenylacetamide
CID 50786497
2-[5-methyl-4-oxo-6-(3-phenyl-1,2,4-oxadiazol-5-yl)thieno[2,3-d]pyrimidin-3-yl]-N-(4-methylphenyl)acetamide
CID 50786153
2-(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)-N-(2-methylsulfonylphenyl)acetamide
CID 24500038
2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-methylphenyl)acetamide
CID 40824481
N-(4-anilinophenyl)-2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 23410034
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(4-phenyldiazenylphenyl)acetamide
CID 7629831
N-(4-fluorophenyl)-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 2792734
N-cyclopropyl-2-[[2-(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetyl]amino]benzamide
CID 16611778

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide?
The IUPAC name of N-(4-bromophenyl)-2-(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide (CID 27540162) is N-(4-bromophenyl)-2-(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide is Cc1c(-c2ccccc2)sc2ncn(CC(=O)Nc3ccc(Br)cc3)c(=O)c12.
What is the InChIKey of N-(4-bromophenyl)-2-(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide?
The InChIKey is HMTQHSQSXHZAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN3O2S/c1-13-18-20(28-19(13)14-5-3-2-4-6-14)23-12-25(21(18)27)11-17(26)24-16-9-7-15(22)8-10-16/h2-10,12H,11H2,1H3,(H,24,26).
What are the key properties of N-(4-bromophenyl)-2-(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide?
N-(4-bromophenyl)-2-(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide has a molecular weight of 454.35 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 27540162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).