4-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]butanoic acid

C21H20N2O3S — CID 158119892

IUPAC4-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]butanoic acid
SMILESNc1ccc(-c2ccsc2)cc1NC(=O)c1ccc(CCCC(=O)O)cc1
InChIInChI=1S/C21H20N2O3S/c22-18-9-8-16(17-10-11-27-13-17)12-19(18)23-21(26)15-6-4-14(5-7-15)2-1-3-20(24)25/h4-13H,1-3,22H2,(H,23,26)(H,24,25)
InChIKeyFRMBISJGENDOOB-UHFFFAOYSA-N
MW380.47 g/mol
LogP4.66
Rot. Bonds7

About 4-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]butanoic acid

4-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]butanoic acid (PubChem CID 158119892) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is 4-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]butanoic acid
PubChem CID158119892
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC Name4-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]butanoic acid
SMILESNc1ccc(-c2ccsc2)cc1NC(=O)c1ccc(CCCC(=O)O)cc1
InChIInChI=1S/C21H20N2O3S/c22-18-9-8-16(17-10-11-27-13-17)12-19(18)23-21(26)15-6-4-14(5-7-15)2-1-3-20(24)25/h4-13H,1-3,22H2,(H,23,26)(H,24,25)
InChIKeyFRMBISJGENDOOB-UHFFFAOYSA-N
XLogP4.66
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-5-thiophen-3-ylphenyl)-4-methylbenzamide
CID 68725610
[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl] acetate
CID 69101275
N-(2-amino-5-thiophen-3-ylphenyl)-4-[[2-(methylamino)-2-oxoethyl]amino]benzamide
CID 24947107
[(2S)-3-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]-1-oxo-1-(propylamino)propan-2-yl]carbamic acid
CID 67497874
[(2S)-3-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]-1-(cyclopropylamino)-1-oxopropan-2-yl]carbamic acid
CID 67497881
[(2S)-3-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]-1-(methylamino)-1-oxopropan-2-yl]-benzylcarbamic acid
CID 24753578
N-(2-amino-5-thiophen-3-ylphenyl)-4-[(4R)-4-(dimethylamino)-2-iminopentyl]benzamide
CID 174575858
2-(dimethylamino)ethyl N-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]carbamate
CID 69101191
N-(2-amino-5-phenylphenyl)-4-(3-oxo-4-phenylbutyl)benzamide
CID 59627328
N-(2-amino-5-thiophen-3-ylphenyl)-4-[3-(methanesulfonamido)-1-(methylamino)-1-oxopropan-2-yl]benzamide
CID 24753767
N-(2-amino-5-phenylphenyl)-4-(5-methyl-3-oxohexyl)benzamide
CID 59627338
N-(2-amino-5-thiophen-2-ylphenyl)-4-(3-trimethylsilylpropyl)benzamide
CID 58283961

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]butanoic acid?
The IUPAC name of 4-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]butanoic acid (CID 158119892) is 4-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]butanoic acid.
What is the SMILES notation for 4-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]butanoic acid?
The canonical SMILES for 4-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]butanoic acid is Nc1ccc(-c2ccsc2)cc1NC(=O)c1ccc(CCCC(=O)O)cc1.
What is the InChIKey of 4-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]butanoic acid?
The InChIKey is FRMBISJGENDOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S/c22-18-9-8-16(17-10-11-27-13-17)12-19(18)23-21(26)15-6-4-14(5-7-15)2-1-3-20(24)25/h4-13H,1-3,22H2,(H,23,26)(H,24,25).
What are the key properties of 4-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]butanoic acid?
4-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]butanoic acid has a molecular weight of 380.47 g/mol, XLogP of 4.66, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]butanoic acid is sourced from PubChem (CID 158119892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).