3-[2-[(5-iodothiophene-3-carbonyl)amino]phenyl]propanoic acid

C14H12INO3S — CID 107272419

IUPAC3-[2-[(5-iodothiophene-3-carbonyl)amino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccccc1NC(=O)c1csc(I)c1
InChIInChI=1S/C14H12INO3S/c15-12-7-10(8-20-12)14(19)16-11-4-2-1-3-9(11)5-6-13(17)18/h1-4,7-8H,5-6H2,(H,16,19)(H,17,18)
InChIKeyWBGABQJEALWVPT-UHFFFAOYSA-N
MW401.23 g/mol
LogP3.62
Rot. Bonds5

About 3-[2-[(5-iodothiophene-3-carbonyl)amino]phenyl]propanoic acid

3-[2-[(5-iodothiophene-3-carbonyl)amino]phenyl]propanoic acid (PubChem CID 107272419) has the molecular formula C14H12INO3S and a molecular weight of 401.23 g/mol. Its IUPAC name is 3-[2-[(5-iodothiophene-3-carbonyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(5-iodothiophene-3-carbonyl)amino]phenyl]propanoic acid
PubChem CID107272419
Molecular FormulaC14H12INO3S
Molecular Weight401.23 g/mol
Exact Mass400.96
IUPAC Name3-[2-[(5-iodothiophene-3-carbonyl)amino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccccc1NC(=O)c1csc(I)c1
InChIInChI=1S/C14H12INO3S/c15-12-7-10(8-20-12)14(19)16-11-4-2-1-3-9(11)5-6-13(17)18/h1-4,7-8H,5-6H2,(H,16,19)(H,17,18)
InChIKeyWBGABQJEALWVPT-UHFFFAOYSA-N
XLogP3.62
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.23
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[(5-iodothiophene-3-carbonyl)amino]phenyl]propanoic acid
CID 115339180
3-[2-(pyridine-4-carbonylamino)phenyl]propanoic acid
CID 107272370
3-[2-(pyridine-3-carbonylamino)phenyl]propanoic acid
CID 107272327
2-[(5-iodothiophene-3-carbonyl)amino]benzenesulfonyl fluoride
CID 116814222
2-chloro-6-[(5-iodothiophene-3-carbonyl)amino]benzoic acid
CID 79685074
3-(N-(5-iodothiophene-3-carbonyl)anilino)propanoic acid
CID 79685447
3-[2-[(3-methyl-1,2-oxazole-5-carbonyl)amino]phenyl]propanoic acid
CID 107272302
3-[2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]phenyl]propanoic acid
CID 107273501
2-[2-[(3-iodobenzoyl)amino]phenyl]acetic acid
CID 62535527
4-[(5-iodothiophene-3-carbonyl)amino]-3-methylbenzoic acid
CID 79685348
4-[(5-iodothiophene-3-carbonyl)amino]-4-methylpentanoic acid
CID 79685646
3-[2-[(2-oxo-1H-pyridine-3-carbonyl)amino]phenyl]propanoic acid
CID 107272339

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5-iodothiophene-3-carbonyl)amino]phenyl]propanoic acid?
The IUPAC name of 3-[2-[(5-iodothiophene-3-carbonyl)amino]phenyl]propanoic acid (CID 107272419) is 3-[2-[(5-iodothiophene-3-carbonyl)amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[(5-iodothiophene-3-carbonyl)amino]phenyl]propanoic acid?
The canonical SMILES for 3-[2-[(5-iodothiophene-3-carbonyl)amino]phenyl]propanoic acid is O=C(O)CCc1ccccc1NC(=O)c1csc(I)c1.
What is the InChIKey of 3-[2-[(5-iodothiophene-3-carbonyl)amino]phenyl]propanoic acid?
The InChIKey is WBGABQJEALWVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12INO3S/c15-12-7-10(8-20-12)14(19)16-11-4-2-1-3-9(11)5-6-13(17)18/h1-4,7-8H,5-6H2,(H,16,19)(H,17,18).
What are the key properties of 3-[2-[(5-iodothiophene-3-carbonyl)amino]phenyl]propanoic acid?
3-[2-[(5-iodothiophene-3-carbonyl)amino]phenyl]propanoic acid has a molecular weight of 401.23 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5-iodothiophene-3-carbonyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 107272419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).