2-[3-[(4-bromo-2-fluorophenyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetic acid

C16H12BrFN2O4S — CID 10071161

IUPAC2-[3-[(4-bromo-2-fluorophenyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetic acid
SMILESCc1csc2c1c(=O)n(Cc1ccc(Br)cc1F)c(=O)n2CC(=O)O
InChIInChI=1S/C16H12BrFN2O4S/c1-8-7-25-15-13(8)14(23)19(16(24)20(15)6-12(21)22)5-9-2-3-10(17)4-11(9)18/h2-4,7H,5-6H2,1H3,(H,21,22)
InChIKeyHRLMCQVBTGZNGT-UHFFFAOYSA-N
MW427.25 g/mol
LogP2.57
Rot. Bonds4

About 2-[3-[(4-bromo-2-fluorophenyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetic acid

2-[3-[(4-bromo-2-fluorophenyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetic acid (PubChem CID 10071161) has the molecular formula C16H12BrFN2O4S and a molecular weight of 427.25 g/mol. Its IUPAC name is 2-[3-[(4-bromo-2-fluorophenyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(4-bromo-2-fluorophenyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetic acid
PubChem CID10071161
Molecular FormulaC16H12BrFN2O4S
Molecular Weight427.25 g/mol
Exact Mass425.97
IUPAC Name2-[3-[(4-bromo-2-fluorophenyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetic acid
SMILESCc1csc2c1c(=O)n(Cc1ccc(Br)cc1F)c(=O)n2CC(=O)O
InChIInChI=1S/C16H12BrFN2O4S/c1-8-7-25-15-13(8)14(23)19(16(24)20(15)6-12(21)22)5-9-2-3-10(17)4-11(9)18/h2-4,7H,5-6H2,1H3,(H,21,22)
InChIKeyHRLMCQVBTGZNGT-UHFFFAOYSA-N
XLogP2.57
TPSA81.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.25
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-2,4-dioxothieno[3,4-d]pyrimidin-1-yl]acetic acid
CID 10366366
2-[3-[(4-bromo-2-fluorophenyl)methyl]-5,7-dichloro-2,4-dioxoquinazolin-1-yl]acetic acid
CID 14458984
1-[(4-bromo-2-fluorophenyl)methyl]-3-ethylbenzimidazol-2-one
CID 115575620
3-[(4-bromo-2-fluorophenyl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 7885649
2-[4-[(4-bromo-2-fluorophenyl)methyl]-5-methyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid
CID 10025347
1-[(4-bromo-2-fluorophenyl)methyl]-2-ethyl-5-fluoro-4-oxoquinoline-3-carboxylic acid
CID 90828095
5-amino-1-[(4-bromo-2-fluorophenyl)methyl]-4-methylpyridin-2-one
CID 79356172
2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetic acid
CID 5278
1-[(4-bromo-2-fluorophenyl)methyl]-4-methylpyrazine-2,3-dione
CID 55127512
2-(4-bromo-2-fluorophenyl)-1-(5-methylthiophen-2-yl)ethanone
CID 114968514
5-methyl-3-(2-phenylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 155537122
ethyl 2-[10-[(4-bromo-2-fluorophenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetate
CID 11134548

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-bromo-2-fluorophenyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetic acid?
The IUPAC name of 2-[3-[(4-bromo-2-fluorophenyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetic acid (CID 10071161) is 2-[3-[(4-bromo-2-fluorophenyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(4-bromo-2-fluorophenyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(4-bromo-2-fluorophenyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetic acid is Cc1csc2c1c(=O)n(Cc1ccc(Br)cc1F)c(=O)n2CC(=O)O.
What is the InChIKey of 2-[3-[(4-bromo-2-fluorophenyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetic acid?
The InChIKey is HRLMCQVBTGZNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFN2O4S/c1-8-7-25-15-13(8)14(23)19(16(24)20(15)6-12(21)22)5-9-2-3-10(17)4-11(9)18/h2-4,7H,5-6H2,1H3,(H,21,22).
What are the key properties of 2-[3-[(4-bromo-2-fluorophenyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetic acid?
2-[3-[(4-bromo-2-fluorophenyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetic acid has a molecular weight of 427.25 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-bromo-2-fluorophenyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetic acid is sourced from PubChem (CID 10071161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).