1-[3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(5-ethylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid

C24H23BrN4O4S — CID 118678963

IUPAC1-[3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(5-ethylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid
SMILESCCc1ccc(C(=O)NC(Cc2ccc(-c3ncc(Br)cn3)cc2)C(=O)N2CC(C(=O)O)C2)s1
InChIInChI=1S/C24H23BrN4O4S/c1-2-18-7-8-20(34-18)22(30)28-19(23(31)29-12-16(13-29)24(32)33)9-14-3-5-15(6-4-14)21-26-10-17(25)11-27-21/h3-8,10-11,16,19H,2,9,12-13H2,1H3,(H,28,30)(H,32,33)
InChIKeyJXMMFQCDGVNRSO-UHFFFAOYSA-N
MW543.44 g/mol
LogP3.41
Rot. Bonds8

About 1-[3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(5-ethylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid

1-[3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(5-ethylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid (PubChem CID 118678963) has the molecular formula C24H23BrN4O4S and a molecular weight of 543.44 g/mol. Its IUPAC name is 1-[3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(5-ethylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(5-ethylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid
PubChem CID118678963
Molecular FormulaC24H23BrN4O4S
Molecular Weight543.44 g/mol
Exact Mass542.06
IUPAC Name1-[3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(5-ethylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid
SMILESCCc1ccc(C(=O)NC(Cc2ccc(-c3ncc(Br)cn3)cc2)C(=O)N2CC(C(=O)O)C2)s1
InChIInChI=1S/C24H23BrN4O4S/c1-2-18-7-8-20(34-18)22(30)28-19(23(31)29-12-16(13-29)24(32)33)9-14-3-5-15(6-4-14)21-26-10-17(25)11-27-21/h3-8,10-11,16,19H,2,9,12-13H2,1H3,(H,28,30)(H,32,33)
InChIKeyJXMMFQCDGVNRSO-UHFFFAOYSA-N
XLogP3.41
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.44
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(5-ethylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-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-[3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(5-ethylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(5-ethylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid (CID 118678963) is 1-[3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(5-ethylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(5-ethylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(5-ethylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid is CCc1ccc(C(=O)NC(Cc2ccc(-c3ncc(Br)cn3)cc2)C(=O)N2CC(C(=O)O)C2)s1.
What is the InChIKey of 1-[3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(5-ethylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid?
The InChIKey is JXMMFQCDGVNRSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN4O4S/c1-2-18-7-8-20(34-18)22(30)28-19(23(31)29-12-16(13-29)24(32)33)9-14-3-5-15(6-4-14)21-26-10-17(25)11-27-21/h3-8,10-11,16,19H,2,9,12-13H2,1H3,(H,28,30)(H,32,33).
What are the key properties of 1-[3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(5-ethylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid?
1-[3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(5-ethylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid has a molecular weight of 543.44 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(5-ethylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 118678963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).