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

C19H17N3O3S — CID 16731780

IUPAC2-amino-2-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]acetic acid
SMILESNc1ccc(-c2cccs2)cc1NC(=O)c1ccc(C(N)C(=O)O)cc1
InChIInChI=1S/C19H17N3O3S/c20-14-8-7-13(16-2-1-9-26-16)10-15(14)22-18(23)12-5-3-11(4-6-12)17(21)19(24)25/h1-10,17H,20-21H2,(H,22,23)(H,24,25)
InChIKeyUGPBQETWJTXWQU-UHFFFAOYSA-N
MW367.43 g/mol
LogP3.33
Rot. Bonds5

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

2-amino-2-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]acetic acid (PubChem CID 16731780) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is 2-amino-2-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-amino-2-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]acetic acid
PubChem CID16731780
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC Name2-amino-2-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]acetic acid
SMILESNc1ccc(-c2cccs2)cc1NC(=O)c1ccc(C(N)C(=O)O)cc1
InChIInChI=1S/C19H17N3O3S/c20-14-8-7-13(16-2-1-9-26-16)10-15(14)22-18(23)12-5-3-11(4-6-12)17(21)19(24)25/h1-10,17H,20-21H2,(H,22,23)(H,24,25)
InChIKeyUGPBQETWJTXWQU-UHFFFAOYSA-N
XLogP3.33
TPSA118.44 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

HDAC inhibitor, Compound 1
CID 6918878
SARS-CoV-2 PLpro Inhibitor, 75
CID 156907319
4-[1-amino-2-(methylamino)-2-oxoethyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide
CID 24753670
N-[2-amino-5-(2-thienyl)phenyl]-4-(1,2-diamino-2-oxoethyl)benzamide
CID 24753671
4-[1-acetamido-2-(methylamino)-2-oxoethyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide
CID 24753949
Ethyl 4-((2-amino-5-(thiophen-2-yl)phenyl)carbamoyl)benzylcarbamate
CID 25155956
N-(2-amino-5-(thiophen-2-yl)phenyl)-4-(propionamidomethyl)benzamide
CID 25157071
N-(2-amino-5-(thiophen-2-yl)phenyl)-4-(butyramidomethyl)benzamide
CID 25157072
N-(2-amino-5-(thiophen-2-yl)phenyl)-4-(cyclohexanecarboxamidomethyl)benzamide
CID 25157370
Methyl 4-((2-amino-5-(thiophen-2-yl)phenyl)carbamoyl)benzylcarbamate
CID 44447194
N-[2-amino-5-(2-thienyl)phenyl]benzamide
CID 44454144
Ethyl 2-amino-2-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]acetate
CID 44454571

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]acetic acid?
The IUPAC name of 2-amino-2-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]acetic acid (CID 16731780) is 2-amino-2-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]acetic acid.
What is the SMILES notation for 2-amino-2-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]acetic acid?
The canonical SMILES for 2-amino-2-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]acetic acid is Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(C(N)C(=O)O)cc1.
What is the InChIKey of 2-amino-2-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]acetic acid?
The InChIKey is UGPBQETWJTXWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3S/c20-14-8-7-13(16-2-1-9-26-16)10-15(14)22-18(23)12-5-3-11(4-6-12)17(21)19(24)25/h1-10,17H,20-21H2,(H,22,23)(H,24,25).
What are the key properties of 2-amino-2-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]acetic acid?
2-amino-2-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]acetic acid has a molecular weight of 367.43 g/mol, XLogP of 3.33, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]acetic acid is sourced from PubChem (CID 16731780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).