2-[2-bromo-5-[3-nitro-4-(2-phenylethynyl)benzoyl]thiophen-3-yl]acetic acid

C21H12BrNO5S — CID 91202630

IUPAC2-[2-bromo-5-[3-nitro-4-(2-phenylethynyl)benzoyl]thiophen-3-yl]acetic acid
SMILESO=C(O)Cc1cc(C(=O)c2ccc(C#Cc3ccccc3)c([N+](=O)[O-])c2)sc1Br
InChIInChI=1S/C21H12BrNO5S/c22-21-16(12-19(24)25)11-18(29-21)20(26)15-9-8-14(17(10-15)23(27)28)7-6-13-4-2-1-3-5-13/h1-5,8-11H,12H2,(H,24,25)
InChIKeyGCHNJPYXBVHIRC-UHFFFAOYSA-N
MW470.30 g/mol
LogP4.68
Rot. Bonds5

About 2-[2-bromo-5-[3-nitro-4-(2-phenylethynyl)benzoyl]thiophen-3-yl]acetic acid

2-[2-bromo-5-[3-nitro-4-(2-phenylethynyl)benzoyl]thiophen-3-yl]acetic acid (PubChem CID 91202630) has the molecular formula C21H12BrNO5S and a molecular weight of 470.30 g/mol. Its IUPAC name is 2-[2-bromo-5-[3-nitro-4-(2-phenylethynyl)benzoyl]thiophen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-bromo-5-[3-nitro-4-(2-phenylethynyl)benzoyl]thiophen-3-yl]acetic acid
PubChem CID91202630
Molecular FormulaC21H12BrNO5S
Molecular Weight470.30 g/mol
Exact Mass468.96
IUPAC Name2-[2-bromo-5-[3-nitro-4-(2-phenylethynyl)benzoyl]thiophen-3-yl]acetic acid
SMILESO=C(O)Cc1cc(C(=O)c2ccc(C#Cc3ccccc3)c([N+](=O)[O-])c2)sc1Br
InChIInChI=1S/C21H12BrNO5S/c22-21-16(12-19(24)25)11-18(29-21)20(26)15-9-8-14(17(10-15)23(27)28)7-6-13-4-2-1-3-5-13/h1-5,8-11H,12H2,(H,24,25)
InChIKeyGCHNJPYXBVHIRC-UHFFFAOYSA-N
XLogP4.68
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.30
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Methyl (2-bromo-5-(3-amino-4-(phenylethynyl)benzoyl)thiophen-3-yl)acetate
CID 86664844
2-[2-Bromo-5-(4-iodo-3-nitrobenzoyl)thiophen-3-yl]acetic acid
CID 91351872
2-[5-[3-Amino-4-(2-phenylethynyl)benzoyl]-2-bromothiophen-3-yl]acetic acid
CID 67495070
Ethyl 2-(2-bromo-5-(3-nitro-4-(phenylethynyl)benzoyl)thiophen-3-yl)acetate
CID 67495694
Ethyl 2-(2-bromo-5-(4-iodo-3-nitrobenzoyl)thiophen-3-yl)acetate
CID 67495826
Methyl 2-(2-bromo-5-(4-iodo-3-nitrobenzoyl)thiophen-3-yl)acetate
CID 67496104
Methyl 2-(2-bromo-5-(3-nitro-4-(phenylethynyl)benzoyl)thiophen-3-yl)acetate
CID 67496466
Benzyl 4-((4-(5-bromo-4-(2-ethoxy-2-oxoethyl)thiophene-2-carbonyl)-2-nitrophenyl)ethynyl)benzoate
CID 67496549
Methyl 2-[2-bromo-5-[3-nitro-4-(1-phenylethyl)benzoyl]thiophen-3-yl]acetate
CID 68493158
Methyl 2-[2-bromo-5-[3-nitro-4-(2-phenylethyl)benzoyl]thiophen-3-yl]acetate
CID 68493159
Butyl 4-[4-[5-bromo-4-(2-ethoxy-2-oxoethyl)thiophene-2-carbonyl]-2-nitrophenyl]benzoate
CID 69098513
2-[5-(4-Iodo-3-nitrobenzoyl)-2-phenylthiophen-3-yl]acetic acid
CID 86093647

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-5-[3-nitro-4-(2-phenylethynyl)benzoyl]thiophen-3-yl]acetic acid?
The IUPAC name of 2-[2-bromo-5-[3-nitro-4-(2-phenylethynyl)benzoyl]thiophen-3-yl]acetic acid (CID 91202630) is 2-[2-bromo-5-[3-nitro-4-(2-phenylethynyl)benzoyl]thiophen-3-yl]acetic acid.
What is the SMILES notation for 2-[2-bromo-5-[3-nitro-4-(2-phenylethynyl)benzoyl]thiophen-3-yl]acetic acid?
The canonical SMILES for 2-[2-bromo-5-[3-nitro-4-(2-phenylethynyl)benzoyl]thiophen-3-yl]acetic acid is O=C(O)Cc1cc(C(=O)c2ccc(C#Cc3ccccc3)c([N+](=O)[O-])c2)sc1Br.
What is the InChIKey of 2-[2-bromo-5-[3-nitro-4-(2-phenylethynyl)benzoyl]thiophen-3-yl]acetic acid?
The InChIKey is GCHNJPYXBVHIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12BrNO5S/c22-21-16(12-19(24)25)11-18(29-21)20(26)15-9-8-14(17(10-15)23(27)28)7-6-13-4-2-1-3-5-13/h1-5,8-11H,12H2,(H,24,25).
What are the key properties of 2-[2-bromo-5-[3-nitro-4-(2-phenylethynyl)benzoyl]thiophen-3-yl]acetic acid?
2-[2-bromo-5-[3-nitro-4-(2-phenylethynyl)benzoyl]thiophen-3-yl]acetic acid has a molecular weight of 470.30 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-5-[3-nitro-4-(2-phenylethynyl)benzoyl]thiophen-3-yl]acetic acid is sourced from PubChem (CID 91202630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).