2-(4-bromophenyl)-4-[(3-fluoro-8-methylindolizine-2-carbonyl)amino]thiophene-3-carboxylic acid

C21H14BrFN2O3S — CID 58191134

IUPAC2-(4-bromophenyl)-4-[(3-fluoro-8-methylindolizine-2-carbonyl)amino]thiophene-3-carboxylic acid
SMILESCc1cccn2c(F)c(C(=O)Nc3csc(-c4ccc(Br)cc4)c3C(=O)O)cc12
InChIInChI=1S/C21H14BrFN2O3S/c1-11-3-2-8-25-16(11)9-14(19(25)23)20(26)24-15-10-29-18(17(15)21(27)28)12-4-6-13(22)7-5-12/h2-10H,1H3,(H,24,26)(H,27,28)
InChIKeyVFZVDXWUGBRTNG-UHFFFAOYSA-N
MW473.32 g/mol
LogP5.83
Rot. Bonds4

About 2-(4-bromophenyl)-4-[(3-fluoro-8-methylindolizine-2-carbonyl)amino]thiophene-3-carboxylic acid

2-(4-bromophenyl)-4-[(3-fluoro-8-methylindolizine-2-carbonyl)amino]thiophene-3-carboxylic acid (PubChem CID 58191134) has the molecular formula C21H14BrFN2O3S and a molecular weight of 473.32 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4-[(3-fluoro-8-methylindolizine-2-carbonyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-bromophenyl)-4-[(3-fluoro-8-methylindolizine-2-carbonyl)amino]thiophene-3-carboxylic acid
PubChem CID58191134
Molecular FormulaC21H14BrFN2O3S
Molecular Weight473.32 g/mol
Exact Mass471.99
IUPAC Name2-(4-bromophenyl)-4-[(3-fluoro-8-methylindolizine-2-carbonyl)amino]thiophene-3-carboxylic acid
SMILESCc1cccn2c(F)c(C(=O)Nc3csc(-c4ccc(Br)cc4)c3C(=O)O)cc12
InChIInChI=1S/C21H14BrFN2O3S/c1-11-3-2-8-25-16(11)9-14(19(25)23)20(26)24-15-10-29-18(17(15)21(27)28)12-4-6-13(22)7-5-12/h2-10H,1H3,(H,24,26)(H,27,28)
InChIKeyVFZVDXWUGBRTNG-UHFFFAOYSA-N
XLogP5.83
TPSA70.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.32
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4-[(3-fluoro-8-methylindolizine-2-carbonyl)amino]thiophene-3-carboxylic acid?
The IUPAC name of 2-(4-bromophenyl)-4-[(3-fluoro-8-methylindolizine-2-carbonyl)amino]thiophene-3-carboxylic acid (CID 58191134) is 2-(4-bromophenyl)-4-[(3-fluoro-8-methylindolizine-2-carbonyl)amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(4-bromophenyl)-4-[(3-fluoro-8-methylindolizine-2-carbonyl)amino]thiophene-3-carboxylic acid?
The canonical SMILES for 2-(4-bromophenyl)-4-[(3-fluoro-8-methylindolizine-2-carbonyl)amino]thiophene-3-carboxylic acid is Cc1cccn2c(F)c(C(=O)Nc3csc(-c4ccc(Br)cc4)c3C(=O)O)cc12.
What is the InChIKey of 2-(4-bromophenyl)-4-[(3-fluoro-8-methylindolizine-2-carbonyl)amino]thiophene-3-carboxylic acid?
The InChIKey is VFZVDXWUGBRTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrFN2O3S/c1-11-3-2-8-25-16(11)9-14(19(25)23)20(26)24-15-10-29-18(17(15)21(27)28)12-4-6-13(22)7-5-12/h2-10H,1H3,(H,24,26)(H,27,28).
What are the key properties of 2-(4-bromophenyl)-4-[(3-fluoro-8-methylindolizine-2-carbonyl)amino]thiophene-3-carboxylic acid?
2-(4-bromophenyl)-4-[(3-fluoro-8-methylindolizine-2-carbonyl)amino]thiophene-3-carboxylic acid has a molecular weight of 473.32 g/mol, XLogP of 5.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-4-[(3-fluoro-8-methylindolizine-2-carbonyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 58191134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).