5-bromo-2-fluoro-N-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)benzamide

C20H13BrFN3O2S — CID 55338348

IUPAC5-bromo-2-fluoro-N-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)benzamide
SMILESCc1sc2ncn(NC(=O)c3cc(Br)ccc3F)c(=O)c2c1-c1ccccc1
InChIInChI=1S/C20H13BrFN3O2S/c1-11-16(12-5-3-2-4-6-12)17-19(28-11)23-10-25(20(17)27)24-18(26)14-9-13(21)7-8-15(14)22/h2-10H,1H3,(H,24,26)
InChIKeyLJLJOVJOLVHCLD-UHFFFAOYSA-N
MW458.31 g/mol
LogP4.72
Rot. Bonds3

About 5-bromo-2-fluoro-N-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)benzamide

5-bromo-2-fluoro-N-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)benzamide (PubChem CID 55338348) has the molecular formula C20H13BrFN3O2S and a molecular weight of 458.31 g/mol. Its IUPAC name is 5-bromo-2-fluoro-N-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)benzamide.

Molecular Properties

Compound Name5-bromo-2-fluoro-N-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)benzamide
PubChem CID55338348
Molecular FormulaC20H13BrFN3O2S
Molecular Weight458.31 g/mol
Exact Mass456.99
IUPAC Name5-bromo-2-fluoro-N-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)benzamide
SMILESCc1sc2ncn(NC(=O)c3cc(Br)ccc3F)c(=O)c2c1-c1ccccc1
InChIInChI=1S/C20H13BrFN3O2S/c1-11-16(12-5-3-2-4-6-12)17-19(28-11)23-10-25(20(17)27)24-18(26)14-9-13(21)7-8-15(14)22/h2-10H,1H3,(H,24,26)
InChIKeyLJLJOVJOLVHCLD-UHFFFAOYSA-N
XLogP4.72
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.31
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-fluorophenyl)-N-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-2-methylsulfanylimidazole-4-carboxamide
CID 55338183
N-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-2-naphthalen-2-ylsulfanylacetamide
CID 55370221
N-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-3-(propanoylamino)benzamide
CID 56500875
N-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxamide
CID 55436856
N-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-2-(4-phenylphenoxy)propanamide
CID 56501012
N-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-4-(2-oxopiperidin-1-yl)benzamide
CID 55436927
N-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide
CID 55430073
3-acetamido-3-(4-chlorophenyl)-N-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide
CID 55439492
3-[2-(3,4-difluorophenyl)-2-oxoethyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 7456747
2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoic acid
CID 2792733
2-[4-[2-[(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)amino]-2-oxoethoxy]phenyl]acetamide
CID 56501274
2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 55338389

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoro-N-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)benzamide?
The IUPAC name of 5-bromo-2-fluoro-N-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)benzamide (CID 55338348) is 5-bromo-2-fluoro-N-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)benzamide.
What is the SMILES notation for 5-bromo-2-fluoro-N-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)benzamide?
The canonical SMILES for 5-bromo-2-fluoro-N-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)benzamide is Cc1sc2ncn(NC(=O)c3cc(Br)ccc3F)c(=O)c2c1-c1ccccc1.
What is the InChIKey of 5-bromo-2-fluoro-N-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)benzamide?
The InChIKey is LJLJOVJOLVHCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrFN3O2S/c1-11-16(12-5-3-2-4-6-12)17-19(28-11)23-10-25(20(17)27)24-18(26)14-9-13(21)7-8-15(14)22/h2-10H,1H3,(H,24,26).
What are the key properties of 5-bromo-2-fluoro-N-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)benzamide?
5-bromo-2-fluoro-N-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)benzamide has a molecular weight of 458.31 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-fluoro-N-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)benzamide is sourced from PubChem (CID 55338348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).