4-[[1-(1-benzothiophene-3-carbonyl)-1-(3-chlorophenyl)-2-methylazetidin-1-ium-2-carbonyl]amino]butanoic acid

C24H24ClN2O4S+ — CID 123532262

IUPAC4-[[1-(1-benzothiophene-3-carbonyl)-1-(3-chlorophenyl)-2-methylazetidin-1-ium-2-carbonyl]amino]butanoic acid
SMILESCC1(C(=O)NCCCC(=O)O)CC[N+]1(C(=O)c1csc2ccccc12)c1cccc(Cl)c1
InChIInChI=1S/C24H23ClN2O4S/c1-24(23(31)26-12-5-10-21(28)29)11-13-27(24,17-7-4-6-16(25)14-17)22(30)19-15-32-20-9-3-2-8-18(19)20/h2-4,6-9,14-15H,5,10-13H2,1H3,(H-,26,28,29,31)/p+1
InChIKeySMJMJPYWCVUXRX-UHFFFAOYSA-O
MW471.99 g/mol
LogP4.85
Rot. Bonds7

About 4-[[1-(1-benzothiophene-3-carbonyl)-1-(3-chlorophenyl)-2-methylazetidin-1-ium-2-carbonyl]amino]butanoic acid

4-[[1-(1-benzothiophene-3-carbonyl)-1-(3-chlorophenyl)-2-methylazetidin-1-ium-2-carbonyl]amino]butanoic acid (PubChem CID 123532262) has the molecular formula C24H24ClN2O4S+ and a molecular weight of 471.99 g/mol. Its IUPAC name is 4-[[1-(1-benzothiophene-3-carbonyl)-1-(3-chlorophenyl)-2-methylazetidin-1-ium-2-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[1-(1-benzothiophene-3-carbonyl)-1-(3-chlorophenyl)-2-methylazetidin-1-ium-2-carbonyl]amino]butanoic acid
PubChem CID123532262
Molecular FormulaC24H24ClN2O4S+
Molecular Weight471.99 g/mol
Exact Mass471.11
IUPAC Name4-[[1-(1-benzothiophene-3-carbonyl)-1-(3-chlorophenyl)-2-methylazetidin-1-ium-2-carbonyl]amino]butanoic acid
SMILESCC1(C(=O)NCCCC(=O)O)CC[N+]1(C(=O)c1csc2ccccc12)c1cccc(Cl)c1
InChIInChI=1S/C24H23ClN2O4S/c1-24(23(31)26-12-5-10-21(28)29)11-13-27(24,17-7-4-6-16(25)14-17)22(30)19-15-32-20-9-3-2-8-18(19)20/h2-4,6-9,14-15H,5,10-13H2,1H3,(H-,26,28,29,31)/p+1
InChIKeySMJMJPYWCVUXRX-UHFFFAOYSA-O
XLogP4.85
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.99
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 4-[[1-(1-benzothiophene-3-carbonyl)-1-(3-chlorophenyl)-2-methylazetidin-1-ium-2-carbonyl]amino]butanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

4-[[1-(3-chlorophenyl)cyclobutanecarbonyl]amino]butanoic acid
CID 43355005
N-(4-chloropentyl)-1-benzothiophene-3-carboxamide
CID 114147435
5-[[1-(3-chlorophenyl)cyclobutanecarbonyl]amino]pentanoic acid
CID 62032503
N-[3-(methylamino)propyl]-1-benzothiophene-3-carboxamide
CID 55012748
N-(6-chlorohexyl)-1-benzothiophene-3-carboxamide
CID 114008448
6-[[2-(5-chloro-1-benzothiophen-3-yl)acetyl]amino]hexanoic acid
CID 120522433
4-[[1-(3-chlorophenyl)cyclopropyl]carbamoylamino]butanoic acid
CID 122023166
4-[[(2R)-1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[1-(4-chlorophenyl)ethyl]amino]butanoic acid
CID 174706426
4-[[(2R)-1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoate
CID 140621625
7-[(1S,2S,3R,5R)-3-(1-benzothiophene-3-carbonylamino)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 91010112
7-[(1S,2R,3R,5R)-3-(1-benzothiophene-3-carbonylamino)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 91431782
6-[(1-benzoyl-2-methylpyrrolidine-2-carbonyl)amino]hexanoic acid
CID 75383687

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(1-benzothiophene-3-carbonyl)-1-(3-chlorophenyl)-2-methylazetidin-1-ium-2-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[[1-(1-benzothiophene-3-carbonyl)-1-(3-chlorophenyl)-2-methylazetidin-1-ium-2-carbonyl]amino]butanoic acid (CID 123532262) is 4-[[1-(1-benzothiophene-3-carbonyl)-1-(3-chlorophenyl)-2-methylazetidin-1-ium-2-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[[1-(1-benzothiophene-3-carbonyl)-1-(3-chlorophenyl)-2-methylazetidin-1-ium-2-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[[1-(1-benzothiophene-3-carbonyl)-1-(3-chlorophenyl)-2-methylazetidin-1-ium-2-carbonyl]amino]butanoic acid is CC1(C(=O)NCCCC(=O)O)CC[N+]1(C(=O)c1csc2ccccc12)c1cccc(Cl)c1.
What is the InChIKey of 4-[[1-(1-benzothiophene-3-carbonyl)-1-(3-chlorophenyl)-2-methylazetidin-1-ium-2-carbonyl]amino]butanoic acid?
The InChIKey is SMJMJPYWCVUXRX-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H23ClN2O4S/c1-24(23(31)26-12-5-10-21(28)29)11-13-27(24,17-7-4-6-16(25)14-17)22(30)19-15-32-20-9-3-2-8-18(19)20/h2-4,6-9,14-15H,5,10-13H2,1H3,(H-,26,28,29,31)/p+1.
What are the key properties of 4-[[1-(1-benzothiophene-3-carbonyl)-1-(3-chlorophenyl)-2-methylazetidin-1-ium-2-carbonyl]amino]butanoic acid?
4-[[1-(1-benzothiophene-3-carbonyl)-1-(3-chlorophenyl)-2-methylazetidin-1-ium-2-carbonyl]amino]butanoic acid has a molecular weight of 471.99 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(1-benzothiophene-3-carbonyl)-1-(3-chlorophenyl)-2-methylazetidin-1-ium-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 123532262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).