2-[3-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-2,4-dioxothieno[3,4-d]pyrimidin-1-yl]acetic acid

C15H9BrClFN2O4S — CID 10366366

IUPAC2-[3-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-2,4-dioxothieno[3,4-d]pyrimidin-1-yl]acetic acid
SMILESO=C(O)Cn1c(=O)n(Cc2ccc(Br)cc2F)c(=O)c2csc(Cl)c21
InChIInChI=1S/C15H9BrClFN2O4S/c16-8-2-1-7(10(18)3-8)4-20-14(23)9-6-25-13(17)12(9)19(15(20)24)5-11(21)22/h1-3,6H,4-5H2,(H,21,22)
InChIKeyRXJBPTGEPJZFTP-UHFFFAOYSA-N
MW447.67 g/mol
LogP2.91
Rot. Bonds4

About 2-[3-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-2,4-dioxothieno[3,4-d]pyrimidin-1-yl]acetic acid

2-[3-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-2,4-dioxothieno[3,4-d]pyrimidin-1-yl]acetic acid (PubChem CID 10366366) has the molecular formula C15H9BrClFN2O4S and a molecular weight of 447.67 g/mol. Its IUPAC name is 2-[3-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-2,4-dioxothieno[3,4-d]pyrimidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-2,4-dioxothieno[3,4-d]pyrimidin-1-yl]acetic acid
PubChem CID10366366
Molecular FormulaC15H9BrClFN2O4S
Molecular Weight447.67 g/mol
Exact Mass445.91
IUPAC Name2-[3-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-2,4-dioxothieno[3,4-d]pyrimidin-1-yl]acetic acid
SMILESO=C(O)Cn1c(=O)n(Cc2ccc(Br)cc2F)c(=O)c2csc(Cl)c21
InChIInChI=1S/C15H9BrClFN2O4S/c16-8-2-1-7(10(18)3-8)4-20-14(23)9-6-25-13(17)12(9)19(15(20)24)5-11(21)22/h1-3,6H,4-5H2,(H,21,22)
InChIKeyRXJBPTGEPJZFTP-UHFFFAOYSA-N
XLogP2.91
TPSA81.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.67
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[(4-bromo-2-fluorophenyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetic acid
CID 10071161
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
2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetic acid
CID 5278
3-[(4-bromo-2-fluorophenyl)methyl]-7-iodo-1H-quinazoline-2,4-dione
CID 14459004
2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-7H-purin-8-one
CID 155920144
[1-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 68559432
3-(4-bromo-2-fluorophenyl)-1,1,1-trifluoropropan-2-one
CID 62963334
2-(2-bromo-5,6-dichloro-9-oxoacridin-10-yl)acetic acid
CID 138658101
2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-7-fluoro-2,4-dioxoquinazolin-1-yl]acetic acid
CID 139794881
2-(4-bromo-2-fluorophenyl)acetyl iodide
CID 90435604
2-[4-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-cyano-2-cyclohexyl-6-oxopyrimidin-1-yl]acetic acid
CID 14347511

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-2,4-dioxothieno[3,4-d]pyrimidin-1-yl]acetic acid?
The IUPAC name of 2-[3-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-2,4-dioxothieno[3,4-d]pyrimidin-1-yl]acetic acid (CID 10366366) is 2-[3-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-2,4-dioxothieno[3,4-d]pyrimidin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-2,4-dioxothieno[3,4-d]pyrimidin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-2,4-dioxothieno[3,4-d]pyrimidin-1-yl]acetic acid is O=C(O)Cn1c(=O)n(Cc2ccc(Br)cc2F)c(=O)c2csc(Cl)c21.
What is the InChIKey of 2-[3-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-2,4-dioxothieno[3,4-d]pyrimidin-1-yl]acetic acid?
The InChIKey is RXJBPTGEPJZFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrClFN2O4S/c16-8-2-1-7(10(18)3-8)4-20-14(23)9-6-25-13(17)12(9)19(15(20)24)5-11(21)22/h1-3,6H,4-5H2,(H,21,22).
What are the key properties of 2-[3-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-2,4-dioxothieno[3,4-d]pyrimidin-1-yl]acetic acid?
2-[3-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-2,4-dioxothieno[3,4-d]pyrimidin-1-yl]acetic acid has a molecular weight of 447.67 g/mol, XLogP of 2.91, 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]-7-chloro-2,4-dioxothieno[3,4-d]pyrimidin-1-yl]acetic acid is sourced from PubChem (CID 10366366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).