2-[5-[3-amino-4-(2-phenylethynyl)benzoyl]-2-bromothiophen-3-yl]acetic acid

C21H14BrNO3S — CID 67495070

IUPAC2-[5-[3-amino-4-(2-phenylethynyl)benzoyl]-2-bromothiophen-3-yl]acetic acid
SMILESNc1cc(C(=O)c2cc(CC(=O)O)c(Br)s2)ccc1C#Cc1ccccc1
InChIInChI=1S/C21H14BrNO3S/c22-21-16(12-19(24)25)11-18(27-21)20(26)15-9-8-14(17(23)10-15)7-6-13-4-2-1-3-5-13/h1-5,8-11H,12,23H2,(H,24,25)
InChIKeyXASCETPTBBWDRZ-UHFFFAOYSA-N
MW440.32 g/mol
LogP4.35
Rot. Bonds4

About 2-[5-[3-amino-4-(2-phenylethynyl)benzoyl]-2-bromothiophen-3-yl]acetic acid

2-[5-[3-amino-4-(2-phenylethynyl)benzoyl]-2-bromothiophen-3-yl]acetic acid (PubChem CID 67495070) has the molecular formula C21H14BrNO3S and a molecular weight of 440.32 g/mol. Its IUPAC name is 2-[5-[3-amino-4-(2-phenylethynyl)benzoyl]-2-bromothiophen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[3-amino-4-(2-phenylethynyl)benzoyl]-2-bromothiophen-3-yl]acetic acid
PubChem CID67495070
Molecular FormulaC21H14BrNO3S
Molecular Weight440.32 g/mol
Exact Mass438.99
IUPAC Name2-[5-[3-amino-4-(2-phenylethynyl)benzoyl]-2-bromothiophen-3-yl]acetic acid
SMILESNc1cc(C(=O)c2cc(CC(=O)O)c(Br)s2)ccc1C#Cc1ccccc1
InChIInChI=1S/C21H14BrNO3S/c22-21-16(12-19(24)25)11-18(27-21)20(26)15-9-8-14(17(23)10-15)7-6-13-4-2-1-3-5-13/h1-5,8-11H,12,23H2,(H,24,25)
InChIKeyXASCETPTBBWDRZ-UHFFFAOYSA-N
XLogP4.35
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.32
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-amino-4-(2-phenylethynyl)benzoyl]-2-bromothiophen-3-yl]acetic acid?
The IUPAC name of 2-[5-[3-amino-4-(2-phenylethynyl)benzoyl]-2-bromothiophen-3-yl]acetic acid (CID 67495070) is 2-[5-[3-amino-4-(2-phenylethynyl)benzoyl]-2-bromothiophen-3-yl]acetic acid.
What is the SMILES notation for 2-[5-[3-amino-4-(2-phenylethynyl)benzoyl]-2-bromothiophen-3-yl]acetic acid?
The canonical SMILES for 2-[5-[3-amino-4-(2-phenylethynyl)benzoyl]-2-bromothiophen-3-yl]acetic acid is Nc1cc(C(=O)c2cc(CC(=O)O)c(Br)s2)ccc1C#Cc1ccccc1.
What is the InChIKey of 2-[5-[3-amino-4-(2-phenylethynyl)benzoyl]-2-bromothiophen-3-yl]acetic acid?
The InChIKey is XASCETPTBBWDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrNO3S/c22-21-16(12-19(24)25)11-18(27-21)20(26)15-9-8-14(17(23)10-15)7-6-13-4-2-1-3-5-13/h1-5,8-11H,12,23H2,(H,24,25).
What are the key properties of 2-[5-[3-amino-4-(2-phenylethynyl)benzoyl]-2-bromothiophen-3-yl]acetic acid?
2-[5-[3-amino-4-(2-phenylethynyl)benzoyl]-2-bromothiophen-3-yl]acetic acid has a molecular weight of 440.32 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-amino-4-(2-phenylethynyl)benzoyl]-2-bromothiophen-3-yl]acetic acid is sourced from PubChem (CID 67495070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).