3-(N-(5-iodothiophene-3-carbonyl)anilino)propanoic acid

C14H12INO3S — CID 79685447

IUPAC3-(N-(5-iodothiophene-3-carbonyl)anilino)propanoic acid
SMILESO=C(O)CCN(C(=O)c1csc(I)c1)c1ccccc1
InChIInChI=1S/C14H12INO3S/c15-12-8-10(9-20-12)14(19)16(7-6-13(17)18)11-4-2-1-3-5-11/h1-5,8-9H,6-7H2,(H,17,18)
InChIKeyAMRWDOMTMFWEKK-UHFFFAOYSA-N
MW401.23 g/mol
LogP3.47
Rot. Bonds5

About 3-(N-(5-iodothiophene-3-carbonyl)anilino)propanoic acid

3-(N-(5-iodothiophene-3-carbonyl)anilino)propanoic acid (PubChem CID 79685447) has the molecular formula C14H12INO3S and a molecular weight of 401.23 g/mol. Its IUPAC name is 3-(N-(5-iodothiophene-3-carbonyl)anilino)propanoic acid.

Molecular Properties

Compound Name3-(N-(5-iodothiophene-3-carbonyl)anilino)propanoic acid
PubChem CID79685447
Molecular FormulaC14H12INO3S
Molecular Weight401.23 g/mol
Exact Mass400.96
IUPAC Name3-(N-(5-iodothiophene-3-carbonyl)anilino)propanoic acid
SMILESO=C(O)CCN(C(=O)c1csc(I)c1)c1ccccc1
InChIInChI=1S/C14H12INO3S/c15-12-8-10(9-20-12)14(19)16(7-6-13(17)18)11-4-2-1-3-5-11/h1-5,8-9H,6-7H2,(H,17,18)
InChIKeyAMRWDOMTMFWEKK-UHFFFAOYSA-N
XLogP3.47
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.23
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(N-(2,5-dimethylthiophene-3-carbonyl)anilino)propanoic acid
CID 60831959
N-ethyl-5-iodo-N-(2-phenylethyl)thiophene-3-carboxamide
CID 78948452
N-(2-aminoethyl)-N-benzyl-5-iodothiophene-3-carboxamide
CID 104859489
9-(N-benzoylanilino)nonanoic acid
CID 10066664
3-(3-fluoro-N-(3-fluorobenzoyl)anilino)propanoic acid
CID 82321619
3-[N-(furan-2-carbonyl)anilino]propanoic acid
CID 28764053
3-[(5-iodothiophene-3-carbonyl)amino]-2-phenylpropanoic acid
CID 79685262
4-[(5-iodothiophene-3-carbonyl)amino]-4-methylpentanoic acid
CID 79685646
3-[3-[(5-iodothiophene-3-carbonyl)amino]phenyl]propanoic acid
CID 115339180
3-(N-(2,4-dimethyl-1,3-thiazole-5-carbonyl)anilino)propanoic acid
CID 60832816
3-[N-(diethylcarbamoyl)anilino]propanoic acid
CID 61186963
5-iodo-N-(2-oxopropyl)thiophene-3-carboxamide
CID 79692764

Frequently Asked Questions

What is the IUPAC name of 3-(N-(5-iodothiophene-3-carbonyl)anilino)propanoic acid?
The IUPAC name of 3-(N-(5-iodothiophene-3-carbonyl)anilino)propanoic acid (CID 79685447) is 3-(N-(5-iodothiophene-3-carbonyl)anilino)propanoic acid.
What is the SMILES notation for 3-(N-(5-iodothiophene-3-carbonyl)anilino)propanoic acid?
The canonical SMILES for 3-(N-(5-iodothiophene-3-carbonyl)anilino)propanoic acid is O=C(O)CCN(C(=O)c1csc(I)c1)c1ccccc1.
What is the InChIKey of 3-(N-(5-iodothiophene-3-carbonyl)anilino)propanoic acid?
The InChIKey is AMRWDOMTMFWEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12INO3S/c15-12-8-10(9-20-12)14(19)16(7-6-13(17)18)11-4-2-1-3-5-11/h1-5,8-9H,6-7H2,(H,17,18).
What are the key properties of 3-(N-(5-iodothiophene-3-carbonyl)anilino)propanoic acid?
3-(N-(5-iodothiophene-3-carbonyl)anilino)propanoic acid has a molecular weight of 401.23 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-(5-iodothiophene-3-carbonyl)anilino)propanoic acid is sourced from PubChem (CID 79685447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).