7-(3-bromo-4-fluorophenyl)-5-methyl-1,1-dioxo-2,3,4,7-tetrahydrothieno[3,2-b]pyridine-6-carboxylic acid

C15H13BrFNO4S — CID 11165538

IUPAC7-(3-bromo-4-fluorophenyl)-5-methyl-1,1-dioxo-2,3,4,7-tetrahydrothieno[3,2-b]pyridine-6-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2ccc(F)c(Br)c2)C2=C(CCS2(=O)=O)N1
InChIInChI=1S/C15H13BrFNO4S/c1-7-12(15(19)20)13(8-2-3-10(17)9(16)6-8)14-11(18-7)4-5-23(14,21)22/h2-3,6,13,18H,4-5H2,1H3,(H,19,20)
InChIKeyPKFRJISEUHGODA-UHFFFAOYSA-N
MW402.24 g/mol
LogP2.66
Rot. Bonds2

About 7-(3-bromo-4-fluorophenyl)-5-methyl-1,1-dioxo-2,3,4,7-tetrahydrothieno[3,2-b]pyridine-6-carboxylic acid

7-(3-bromo-4-fluorophenyl)-5-methyl-1,1-dioxo-2,3,4,7-tetrahydrothieno[3,2-b]pyridine-6-carboxylic acid (PubChem CID 11165538) has the molecular formula C15H13BrFNO4S and a molecular weight of 402.24 g/mol. Its IUPAC name is 7-(3-bromo-4-fluorophenyl)-5-methyl-1,1-dioxo-2,3,4,7-tetrahydrothieno[3,2-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name7-(3-bromo-4-fluorophenyl)-5-methyl-1,1-dioxo-2,3,4,7-tetrahydrothieno[3,2-b]pyridine-6-carboxylic acid
PubChem CID11165538
Molecular FormulaC15H13BrFNO4S
Molecular Weight402.24 g/mol
Exact Mass400.97
IUPAC Name7-(3-bromo-4-fluorophenyl)-5-methyl-1,1-dioxo-2,3,4,7-tetrahydrothieno[3,2-b]pyridine-6-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2ccc(F)c(Br)c2)C2=C(CCS2(=O)=O)N1
InChIInChI=1S/C15H13BrFNO4S/c1-7-12(15(19)20)13(8-2-3-10(17)9(16)6-8)14-11(18-7)4-5-23(14,21)22/h2-3,6,13,18H,4-5H2,1H3,(H,19,20)
InChIKeyPKFRJISEUHGODA-UHFFFAOYSA-N
XLogP2.66
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.24
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(3-bromo-4-fluorophenyl)-5-methyl-1,1-dioxo-2,3,4,7-tetrahydrothieno[3,2-b]pyridine-6-carboxylic acid?
The IUPAC name of 7-(3-bromo-4-fluorophenyl)-5-methyl-1,1-dioxo-2,3,4,7-tetrahydrothieno[3,2-b]pyridine-6-carboxylic acid (CID 11165538) is 7-(3-bromo-4-fluorophenyl)-5-methyl-1,1-dioxo-2,3,4,7-tetrahydrothieno[3,2-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 7-(3-bromo-4-fluorophenyl)-5-methyl-1,1-dioxo-2,3,4,7-tetrahydrothieno[3,2-b]pyridine-6-carboxylic acid?
The canonical SMILES for 7-(3-bromo-4-fluorophenyl)-5-methyl-1,1-dioxo-2,3,4,7-tetrahydrothieno[3,2-b]pyridine-6-carboxylic acid is CC1=C(C(=O)O)C(c2ccc(F)c(Br)c2)C2=C(CCS2(=O)=O)N1.
What is the InChIKey of 7-(3-bromo-4-fluorophenyl)-5-methyl-1,1-dioxo-2,3,4,7-tetrahydrothieno[3,2-b]pyridine-6-carboxylic acid?
The InChIKey is PKFRJISEUHGODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNO4S/c1-7-12(15(19)20)13(8-2-3-10(17)9(16)6-8)14-11(18-7)4-5-23(14,21)22/h2-3,6,13,18H,4-5H2,1H3,(H,19,20).
What are the key properties of 7-(3-bromo-4-fluorophenyl)-5-methyl-1,1-dioxo-2,3,4,7-tetrahydrothieno[3,2-b]pyridine-6-carboxylic acid?
7-(3-bromo-4-fluorophenyl)-5-methyl-1,1-dioxo-2,3,4,7-tetrahydrothieno[3,2-b]pyridine-6-carboxylic acid has a molecular weight of 402.24 g/mol, XLogP of 2.66, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-bromo-4-fluorophenyl)-5-methyl-1,1-dioxo-2,3,4,7-tetrahydrothieno[3,2-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 11165538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).