2-[2-bromo-5-(4-iodo-3-nitrobenzoyl)thiophen-3-yl]acetic acid

C13H7BrINO5S — CID 91351872

IUPAC2-[2-bromo-5-(4-iodo-3-nitrobenzoyl)thiophen-3-yl]acetic acid
SMILESO=C(O)Cc1cc(C(=O)c2ccc(I)c([N+](=O)[O-])c2)sc1Br
InChIInChI=1S/C13H7BrINO5S/c14-13-7(5-11(17)18)4-10(22-13)12(19)6-1-2-8(15)9(3-6)16(20)21/h1-4H,5H2,(H,17,18)
InChIKeyGXVDCZCFIMSQIQ-UHFFFAOYSA-N
MW496.08 g/mol
LogP3.88
Rot. Bonds5

About 2-[2-bromo-5-(4-iodo-3-nitrobenzoyl)thiophen-3-yl]acetic acid

2-[2-bromo-5-(4-iodo-3-nitrobenzoyl)thiophen-3-yl]acetic acid (PubChem CID 91351872) has the molecular formula C13H7BrINO5S and a molecular weight of 496.08 g/mol. Its IUPAC name is 2-[2-bromo-5-(4-iodo-3-nitrobenzoyl)thiophen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-bromo-5-(4-iodo-3-nitrobenzoyl)thiophen-3-yl]acetic acid
PubChem CID91351872
Molecular FormulaC13H7BrINO5S
Molecular Weight496.08 g/mol
Exact Mass494.83
IUPAC Name2-[2-bromo-5-(4-iodo-3-nitrobenzoyl)thiophen-3-yl]acetic acid
SMILESO=C(O)Cc1cc(C(=O)c2ccc(I)c([N+](=O)[O-])c2)sc1Br
InChIInChI=1S/C13H7BrINO5S/c14-13-7(5-11(17)18)4-10(22-13)12(19)6-1-2-8(15)9(3-6)16(20)21/h1-4H,5H2,(H,17,18)
InChIKeyGXVDCZCFIMSQIQ-UHFFFAOYSA-N
XLogP3.88
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.08
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-Bromo-5-[3-nitro-4-(2-phenylethynyl)benzoyl]thiophen-3-yl]acetic acid
CID 91202630
5-(3-Nitrophenyl)thiophene-2-carboxylic acid
CID 12323334
2-(3-Nitrophenyl)thiophene-3-carboxylic acid
CID 22177209
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
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
2-[5-(4-Iodo-3-nitrobenzoyl)-2-phenylthiophen-3-yl]acetic acid
CID 86093647
2-(2-Bromothiophen-3-yl)-5-nitrobenzoic acid
CID 151133115
(2E)-3-(4-bromothiophen-2-yl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 7514955

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-5-(4-iodo-3-nitrobenzoyl)thiophen-3-yl]acetic acid?
The IUPAC name of 2-[2-bromo-5-(4-iodo-3-nitrobenzoyl)thiophen-3-yl]acetic acid (CID 91351872) is 2-[2-bromo-5-(4-iodo-3-nitrobenzoyl)thiophen-3-yl]acetic acid.
What is the SMILES notation for 2-[2-bromo-5-(4-iodo-3-nitrobenzoyl)thiophen-3-yl]acetic acid?
The canonical SMILES for 2-[2-bromo-5-(4-iodo-3-nitrobenzoyl)thiophen-3-yl]acetic acid is O=C(O)Cc1cc(C(=O)c2ccc(I)c([N+](=O)[O-])c2)sc1Br.
What is the InChIKey of 2-[2-bromo-5-(4-iodo-3-nitrobenzoyl)thiophen-3-yl]acetic acid?
The InChIKey is GXVDCZCFIMSQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrINO5S/c14-13-7(5-11(17)18)4-10(22-13)12(19)6-1-2-8(15)9(3-6)16(20)21/h1-4H,5H2,(H,17,18).
What are the key properties of 2-[2-bromo-5-(4-iodo-3-nitrobenzoyl)thiophen-3-yl]acetic acid?
2-[2-bromo-5-(4-iodo-3-nitrobenzoyl)thiophen-3-yl]acetic acid has a molecular weight of 496.08 g/mol, XLogP of 3.88, 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-(4-iodo-3-nitrobenzoyl)thiophen-3-yl]acetic acid is sourced from PubChem (CID 91351872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).