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

C19H12INO5S — CID 86093647

IUPAC2-[5-(4-iodo-3-nitrobenzoyl)-2-phenylthiophen-3-yl]acetic acid
SMILESO=C(O)Cc1cc(C(=O)c2ccc(I)c([N+](=O)[O-])c2)sc1-c1ccccc1
InChIInChI=1S/C19H12INO5S/c20-14-7-6-12(8-15(14)21(25)26)18(24)16-9-13(10-17(22)23)19(27-16)11-4-2-1-3-5-11/h1-9H,10H2,(H,22,23)
InChIKeyHFLXXYXILULAJK-UHFFFAOYSA-N
MW493.28 g/mol
LogP4.79
Rot. Bonds6

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

2-[5-(4-iodo-3-nitrobenzoyl)-2-phenylthiophen-3-yl]acetic acid (PubChem CID 86093647) has the molecular formula C19H12INO5S and a molecular weight of 493.28 g/mol. Its IUPAC name is 2-[5-(4-iodo-3-nitrobenzoyl)-2-phenylthiophen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(4-iodo-3-nitrobenzoyl)-2-phenylthiophen-3-yl]acetic acid
PubChem CID86093647
Molecular FormulaC19H12INO5S
Molecular Weight493.28 g/mol
Exact Mass492.95
IUPAC Name2-[5-(4-iodo-3-nitrobenzoyl)-2-phenylthiophen-3-yl]acetic acid
SMILESO=C(O)Cc1cc(C(=O)c2ccc(I)c([N+](=O)[O-])c2)sc1-c1ccccc1
InChIInChI=1S/C19H12INO5S/c20-14-7-6-12(8-15(14)21(25)26)18(24)16-9-13(10-17(22)23)19(27-16)11-4-2-1-3-5-11/h1-9H,10H2,(H,22,23)
InChIKeyHFLXXYXILULAJK-UHFFFAOYSA-N
XLogP4.79
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.28
LogP ≤ 54.79
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

3-[5-(3-Nitrophenyl)thiophen-2-yl]propanoic acid
CID 25210476
5-(4-Nitrophenyl)thiophene-2-carboxylic acid
CID 827548
2-[2-Bromo-5-[3-nitro-4-(2-phenylethynyl)benzoyl]thiophen-3-yl]acetic acid
CID 91202630
2-[2-Bromo-5-(4-iodo-3-nitrobenzoyl)thiophen-3-yl]acetic acid
CID 91351872
5-(4-Fluorophenyl)-4-(4-nitrophenyl)thiophene-2-carboxylic acid
CID 23372826
3-(3-Nitrophenyl)-1-phenyl-3-(thiophen-2-ylsulfanyl)propan-1-one
CID 2827154
4-(4-Methylsulfanylphenyl)-5-(4-nitrophenyl)thiophene-2-carboxylic acid
CID 10761743
5-(3-Nitrophenyl)thiophene-2-carboxylic acid
CID 12323334
3-Nitro-4-(thiophen-2-YL)benzoic acid
CID 16768589
2-(3-Nitrophenyl)thiophene-3-carboxylic acid
CID 22177209
N-hydroxy-2-[5-(4-iodo-3-nitrobenzoyl)-2-phenylthiophen-3-yl]acetamide
CID 25221525
3-(5-Formylthiophen-2-YL)-5-nitrobenzoic acid
CID 53225789

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-iodo-3-nitrobenzoyl)-2-phenylthiophen-3-yl]acetic acid?
The IUPAC name of 2-[5-(4-iodo-3-nitrobenzoyl)-2-phenylthiophen-3-yl]acetic acid (CID 86093647) is 2-[5-(4-iodo-3-nitrobenzoyl)-2-phenylthiophen-3-yl]acetic acid.
What is the SMILES notation for 2-[5-(4-iodo-3-nitrobenzoyl)-2-phenylthiophen-3-yl]acetic acid?
The canonical SMILES for 2-[5-(4-iodo-3-nitrobenzoyl)-2-phenylthiophen-3-yl]acetic acid is O=C(O)Cc1cc(C(=O)c2ccc(I)c([N+](=O)[O-])c2)sc1-c1ccccc1.
What is the InChIKey of 2-[5-(4-iodo-3-nitrobenzoyl)-2-phenylthiophen-3-yl]acetic acid?
The InChIKey is HFLXXYXILULAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12INO5S/c20-14-7-6-12(8-15(14)21(25)26)18(24)16-9-13(10-17(22)23)19(27-16)11-4-2-1-3-5-11/h1-9H,10H2,(H,22,23).
What are the key properties of 2-[5-(4-iodo-3-nitrobenzoyl)-2-phenylthiophen-3-yl]acetic acid?
2-[5-(4-iodo-3-nitrobenzoyl)-2-phenylthiophen-3-yl]acetic acid has a molecular weight of 493.28 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-iodo-3-nitrobenzoyl)-2-phenylthiophen-3-yl]acetic acid is sourced from PubChem (CID 86093647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).