1-[(5-bromothiophen-2-yl)methyl]-2-oxopyridine-4-carboxylic acid

C11H8BrNO3S — CID 82901684

IUPAC1-[(5-bromothiophen-2-yl)methyl]-2-oxopyridine-4-carboxylic acid
SMILESO=C(O)c1ccn(Cc2ccc(Br)s2)c(=O)c1
InChIInChI=1S/C11H8BrNO3S/c12-9-2-1-8(17-9)6-13-4-3-7(11(15)16)5-10(13)14/h1-5H,6H2,(H,15,16)
InChIKeyYURGIAFKYFJZHC-UHFFFAOYSA-N
MW314.16 g/mol
LogP2.42
Rot. Bonds3

About 1-[(5-bromothiophen-2-yl)methyl]-2-oxopyridine-4-carboxylic acid

1-[(5-bromothiophen-2-yl)methyl]-2-oxopyridine-4-carboxylic acid (PubChem CID 82901684) has the molecular formula C11H8BrNO3S and a molecular weight of 314.16 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methyl]-2-oxopyridine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methyl]-2-oxopyridine-4-carboxylic acid
PubChem CID82901684
Molecular FormulaC11H8BrNO3S
Molecular Weight314.16 g/mol
Exact Mass312.94
IUPAC Name1-[(5-bromothiophen-2-yl)methyl]-2-oxopyridine-4-carboxylic acid
SMILESO=C(O)c1ccn(Cc2ccc(Br)s2)c(=O)c1
InChIInChI=1S/C11H8BrNO3S/c12-9-2-1-8(17-9)6-13-4-3-7(11(15)16)5-10(13)14/h1-5H,6H2,(H,15,16)
InChIKeyYURGIAFKYFJZHC-UHFFFAOYSA-N
XLogP2.42
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.16
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-2-oxopyridine-4-carboxylic acid?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-2-oxopyridine-4-carboxylic acid (CID 82901684) is 1-[(5-bromothiophen-2-yl)methyl]-2-oxopyridine-4-carboxylic acid.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methyl]-2-oxopyridine-4-carboxylic acid?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methyl]-2-oxopyridine-4-carboxylic acid is O=C(O)c1ccn(Cc2ccc(Br)s2)c(=O)c1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methyl]-2-oxopyridine-4-carboxylic acid?
The InChIKey is YURGIAFKYFJZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNO3S/c12-9-2-1-8(17-9)6-13-4-3-7(11(15)16)5-10(13)14/h1-5H,6H2,(H,15,16).
What are the key properties of 1-[(5-bromothiophen-2-yl)methyl]-2-oxopyridine-4-carboxylic acid?
1-[(5-bromothiophen-2-yl)methyl]-2-oxopyridine-4-carboxylic acid has a molecular weight of 314.16 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)methyl]-2-oxopyridine-4-carboxylic acid is sourced from PubChem (CID 82901684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).