4-[3-[4-(3-aminophenyl)phenyl]propanoylamino]thiophene-3-carboxylic acid

C20H18N2O3S — CID 89378211

IUPAC4-[3-[4-(3-aminophenyl)phenyl]propanoylamino]thiophene-3-carboxylic acid
SMILESNc1cccc(-c2ccc(CCC(=O)Nc3cscc3C(=O)O)cc2)c1
InChIInChI=1S/C20H18N2O3S/c21-16-3-1-2-15(10-16)14-7-4-13(5-8-14)6-9-19(23)22-18-12-26-11-17(18)20(24)25/h1-5,7-8,10-12H,6,9,21H2,(H,22,23)(H,24,25)
InChIKeySVTYLLKBYVDDTO-UHFFFAOYSA-N
MW366.44 g/mol
LogP4.27
Rot. Bonds6

About 4-[3-[4-(3-aminophenyl)phenyl]propanoylamino]thiophene-3-carboxylic acid

4-[3-[4-(3-aminophenyl)phenyl]propanoylamino]thiophene-3-carboxylic acid (PubChem CID 89378211) has the molecular formula C20H18N2O3S and a molecular weight of 366.44 g/mol. Its IUPAC name is 4-[3-[4-(3-aminophenyl)phenyl]propanoylamino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-[3-[4-(3-aminophenyl)phenyl]propanoylamino]thiophene-3-carboxylic acid
PubChem CID89378211
Molecular FormulaC20H18N2O3S
Molecular Weight366.44 g/mol
Exact Mass366.10
IUPAC Name4-[3-[4-(3-aminophenyl)phenyl]propanoylamino]thiophene-3-carboxylic acid
SMILESNc1cccc(-c2ccc(CCC(=O)Nc3cscc3C(=O)O)cc2)c1
InChIInChI=1S/C20H18N2O3S/c21-16-3-1-2-15(10-16)14-7-4-13(5-8-14)6-9-19(23)22-18-12-26-11-17(18)20(24)25/h1-5,7-8,10-12H,6,9,21H2,(H,22,23)(H,24,25)
InChIKeySVTYLLKBYVDDTO-UHFFFAOYSA-N
XLogP4.27
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 54.27
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

2-[3-[4-(3-methylphenyl)phenyl]propanoylamino]benzoic acid
CID 11710202
2-[3-(3-aminophenyl)propanoylamino]benzoic acid
CID 115341270
3-[3-(4-phenylphenyl)propanoylamino]naphthalene-2-carboxylic acid
CID 146620003
2-[3-[4-[3-(nitrosomethyl)phenyl]phenyl]propanoylamino]benzoic acid
CID 143234447
2-[3-(4-naphthalen-2-ylphenyl)propanoylamino]benzoic acid
CID 11552978
2-[3-[4-[3-[3-[4-[[2-(2-carboxyanilino)-2-oxoethyl]-methylsulfamoyl]phenyl]phenyl]phenyl]phenyl]propanoylamino]benzoic acid
CID 143003483
2-[3-(4-hydroxyphenyl)propanoylamino]benzoic acid
CID 10334118
N-[3-[3-(3-aminophenyl)propanoylamino]phenyl]-3-phenylpropanamide
CID 54795568
2-[3-(4-bromophenyl)propanoylamino]benzoic acid
CID 141007972
2-[3-[4-(2-methylphenyl)phenyl]propanoylamino]benzoic acid
CID 11523335
5-chloro-2-[3-[3-(furan-3-yl)phenyl]propanoylamino]benzoic acid
CID 66680638
4-(3-aminophenyl)-2-hydroxybenzoic acid
CID 53224908

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(3-aminophenyl)phenyl]propanoylamino]thiophene-3-carboxylic acid?
The IUPAC name of 4-[3-[4-(3-aminophenyl)phenyl]propanoylamino]thiophene-3-carboxylic acid (CID 89378211) is 4-[3-[4-(3-aminophenyl)phenyl]propanoylamino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-[3-[4-(3-aminophenyl)phenyl]propanoylamino]thiophene-3-carboxylic acid?
The canonical SMILES for 4-[3-[4-(3-aminophenyl)phenyl]propanoylamino]thiophene-3-carboxylic acid is Nc1cccc(-c2ccc(CCC(=O)Nc3cscc3C(=O)O)cc2)c1.
What is the InChIKey of 4-[3-[4-(3-aminophenyl)phenyl]propanoylamino]thiophene-3-carboxylic acid?
The InChIKey is SVTYLLKBYVDDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3S/c21-16-3-1-2-15(10-16)14-7-4-13(5-8-14)6-9-19(23)22-18-12-26-11-17(18)20(24)25/h1-5,7-8,10-12H,6,9,21H2,(H,22,23)(H,24,25).
What are the key properties of 4-[3-[4-(3-aminophenyl)phenyl]propanoylamino]thiophene-3-carboxylic acid?
4-[3-[4-(3-aminophenyl)phenyl]propanoylamino]thiophene-3-carboxylic acid has a molecular weight of 366.44 g/mol, XLogP of 4.27, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(3-aminophenyl)phenyl]propanoylamino]thiophene-3-carboxylic acid is sourced from PubChem (CID 89378211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).