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

C14H12INO3S — CID 79685262

IUPAC3-[(5-iodothiophene-3-carbonyl)amino]-2-phenylpropanoic acid
SMILESO=C(NCC(C(=O)O)c1ccccc1)c1csc(I)c1
InChIInChI=1S/C14H12INO3S/c15-12-6-10(8-20-12)13(17)16-7-11(14(18)19)9-4-2-1-3-5-9/h1-6,8,11H,7H2,(H,16,17)(H,18,19)
InChIKeyZCKLLVRRFHGEAF-UHFFFAOYSA-N
MW401.23 g/mol
LogP2.95
Rot. Bonds5

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

3-[(5-iodothiophene-3-carbonyl)amino]-2-phenylpropanoic acid (PubChem CID 79685262) has the molecular formula C14H12INO3S and a molecular weight of 401.23 g/mol. Its IUPAC name is 3-[(5-iodothiophene-3-carbonyl)amino]-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[(5-iodothiophene-3-carbonyl)amino]-2-phenylpropanoic acid
PubChem CID79685262
Molecular FormulaC14H12INO3S
Molecular Weight401.23 g/mol
Exact Mass400.96
IUPAC Name3-[(5-iodothiophene-3-carbonyl)amino]-2-phenylpropanoic acid
SMILESO=C(NCC(C(=O)O)c1ccccc1)c1csc(I)c1
InChIInChI=1S/C14H12INO3S/c15-12-6-10(8-20-12)13(17)16-7-11(14(18)19)9-4-2-1-3-5-9/h1-6,8,11H,7H2,(H,16,17)(H,18,19)
InChIKeyZCKLLVRRFHGEAF-UHFFFAOYSA-N
XLogP2.95
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 ≤ 52.95
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

5-iodo-N-(2-phenylpropyl)thiophene-3-carboxamide
CID 78948957
3-[(5-bromothiophene-3-carbonyl)amino]-2-phenylpropanoic acid
CID 62884007
3-[(4-iodobenzoyl)amino]-2-phenylpropanoic acid
CID 62883684
N-[2-(dimethylamino)-2-phenylethyl]-5-iodothiophene-3-carboxamide
CID 78949054
5-[(2-carboxy-2-phenylethyl)carbamoyl]benzene-1,3-dicarboxylic acid
CID 162349981
3-[(5-iodothiophene-3-carbonyl)amino]-2-methoxypropanoic acid
CID 106107566
2-phenyl-3-(thiophene-2-carbonylamino)propanoic acid
CID 62883489
N-(2-hydroxypropyl)-5-iodothiophene-3-carboxamide
CID 79693045
2-phenyl-3-(pyrimidine-5-carbonylamino)propanoic acid
CID 102921485
3-(furan-3-carbonylamino)-2-phenylpropanoic acid
CID 62883834
5-iodo-N-[2-methyl-3-(methylamino)propyl]thiophene-3-carboxamide
CID 81478928
2-phenyl-3-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]propanoic acid
CID 120528817

Frequently Asked Questions

What is the IUPAC name of 3-[(5-iodothiophene-3-carbonyl)amino]-2-phenylpropanoic acid?
The IUPAC name of 3-[(5-iodothiophene-3-carbonyl)amino]-2-phenylpropanoic acid (CID 79685262) is 3-[(5-iodothiophene-3-carbonyl)amino]-2-phenylpropanoic acid.
What is the SMILES notation for 3-[(5-iodothiophene-3-carbonyl)amino]-2-phenylpropanoic acid?
The canonical SMILES for 3-[(5-iodothiophene-3-carbonyl)amino]-2-phenylpropanoic acid is O=C(NCC(C(=O)O)c1ccccc1)c1csc(I)c1.
What is the InChIKey of 3-[(5-iodothiophene-3-carbonyl)amino]-2-phenylpropanoic acid?
The InChIKey is ZCKLLVRRFHGEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12INO3S/c15-12-6-10(8-20-12)13(17)16-7-11(14(18)19)9-4-2-1-3-5-9/h1-6,8,11H,7H2,(H,16,17)(H,18,19).
What are the key properties of 3-[(5-iodothiophene-3-carbonyl)amino]-2-phenylpropanoic acid?
3-[(5-iodothiophene-3-carbonyl)amino]-2-phenylpropanoic acid has a molecular weight of 401.23 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-iodothiophene-3-carbonyl)amino]-2-phenylpropanoic acid is sourced from PubChem (CID 79685262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).