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

C15H10BrNO3S — CID 62041159

IUPAC1-[(5-bromothiophen-2-yl)methyl]-2-oxoquinoline-4-carboxylic acid
SMILESO=C(O)c1cc(=O)n(Cc2ccc(Br)s2)c2ccccc12
InChIInChI=1S/C15H10BrNO3S/c16-13-6-5-9(21-13)8-17-12-4-2-1-3-10(12)11(15(19)20)7-14(17)18/h1-7H,8H2,(H,19,20)
InChIKeyJDETUJYVCIEKBV-UHFFFAOYSA-N
MW364.22 g/mol
LogP3.57
Rot. Bonds3

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

1-[(5-bromothiophen-2-yl)methyl]-2-oxoquinoline-4-carboxylic acid (PubChem CID 62041159) has the molecular formula C15H10BrNO3S and a molecular weight of 364.22 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methyl]-2-oxoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methyl]-2-oxoquinoline-4-carboxylic acid
PubChem CID62041159
Molecular FormulaC15H10BrNO3S
Molecular Weight364.22 g/mol
Exact Mass362.96
IUPAC Name1-[(5-bromothiophen-2-yl)methyl]-2-oxoquinoline-4-carboxylic acid
SMILESO=C(O)c1cc(=O)n(Cc2ccc(Br)s2)c2ccccc12
InChIInChI=1S/C15H10BrNO3S/c16-13-6-5-9(21-13)8-17-12-4-2-1-3-10(12)11(15(19)20)7-14(17)18/h1-7H,8H2,(H,19,20)
InChIKeyJDETUJYVCIEKBV-UHFFFAOYSA-N
XLogP3.57
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.22
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(5-bromothiophen-2-yl)methyl]-2-oxoquinoline-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-2-oxoquinoline-4-carboxylic acid?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-2-oxoquinoline-4-carboxylic acid (CID 62041159) is 1-[(5-bromothiophen-2-yl)methyl]-2-oxoquinoline-4-carboxylic acid.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methyl]-2-oxoquinoline-4-carboxylic acid?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methyl]-2-oxoquinoline-4-carboxylic acid is O=C(O)c1cc(=O)n(Cc2ccc(Br)s2)c2ccccc12.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methyl]-2-oxoquinoline-4-carboxylic acid?
The InChIKey is JDETUJYVCIEKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrNO3S/c16-13-6-5-9(21-13)8-17-12-4-2-1-3-10(12)11(15(19)20)7-14(17)18/h1-7H,8H2,(H,19,20).
What are the key properties of 1-[(5-bromothiophen-2-yl)methyl]-2-oxoquinoline-4-carboxylic acid?
1-[(5-bromothiophen-2-yl)methyl]-2-oxoquinoline-4-carboxylic acid has a molecular weight of 364.22 g/mol, XLogP of 3.57, 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-oxoquinoline-4-carboxylic acid is sourced from PubChem (CID 62041159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).