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

C14H12INO3S — CID 115339180

IUPAC3-[3-[(5-iodothiophene-3-carbonyl)amino]phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(NC(=O)c2csc(I)c2)c1
InChIInChI=1S/C14H12INO3S/c15-12-7-10(8-20-12)14(19)16-11-3-1-2-9(6-11)4-5-13(17)18/h1-3,6-8H,4-5H2,(H,16,19)(H,17,18)
InChIKeyPRPOHZVXDXTJHU-UHFFFAOYSA-N
MW401.23 g/mol
LogP3.62
Rot. Bonds5

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

3-[3-[(5-iodothiophene-3-carbonyl)amino]phenyl]propanoic acid (PubChem CID 115339180) has the molecular formula C14H12INO3S and a molecular weight of 401.23 g/mol. Its IUPAC name is 3-[3-[(5-iodothiophene-3-carbonyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(5-iodothiophene-3-carbonyl)amino]phenyl]propanoic acid
PubChem CID115339180
Molecular FormulaC14H12INO3S
Molecular Weight401.23 g/mol
Exact Mass400.96
IUPAC Name3-[3-[(5-iodothiophene-3-carbonyl)amino]phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(NC(=O)c2csc(I)c2)c1
InChIInChI=1S/C14H12INO3S/c15-12-7-10(8-20-12)14(19)16-11-3-1-2-9(6-11)4-5-13(17)18/h1-3,6-8H,4-5H2,(H,16,19)(H,17,18)
InChIKeyPRPOHZVXDXTJHU-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

N-[3-(diethylaminomethyl)phenyl]-5-iodothiophene-3-carboxamide
CID 78949828
5-iodo-N-[3-(pyrrolidin-1-ylmethyl)phenyl]thiophene-3-carboxamide
CID 78949879
3-[2-[(5-iodothiophene-3-carbonyl)amino]phenyl]propanoic acid
CID 107272419
3-[3-[[4-(cyclopropylcarbamoyl)benzoyl]amino]phenyl]propanoic acid
CID 120538188
3-[3-[(2-phenylacetyl)amino]phenyl]propanoic acid
CID 28759682
3-[3-[(3-carbamimidoylbenzoyl)amino]phenyl]propanoic acid
CID 70098656
ethyl 3-[(5-iodothiophene-3-carbonyl)amino]benzoate
CID 78949117
3-[3-(propan-2-yloxycarbonylamino)phenyl]propanoic acid
CID 113290372
3-[3-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]phenyl]propanoic acid
CID 120538125
3-[3-[(2,5-dimethyl-1,3-thiazole-4-carbonyl)amino]phenyl]propanoic acid
CID 120538137
N-[3-(2-hydroxyethyl)phenyl]benzamide
CID 139896443
3-[3-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]propanoic acid
CID 120613822

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(5-iodothiophene-3-carbonyl)amino]phenyl]propanoic acid?
The IUPAC name of 3-[3-[(5-iodothiophene-3-carbonyl)amino]phenyl]propanoic acid (CID 115339180) is 3-[3-[(5-iodothiophene-3-carbonyl)amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[(5-iodothiophene-3-carbonyl)amino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[(5-iodothiophene-3-carbonyl)amino]phenyl]propanoic acid is O=C(O)CCc1cccc(NC(=O)c2csc(I)c2)c1.
What is the InChIKey of 3-[3-[(5-iodothiophene-3-carbonyl)amino]phenyl]propanoic acid?
The InChIKey is PRPOHZVXDXTJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12INO3S/c15-12-7-10(8-20-12)14(19)16-11-3-1-2-9(6-11)4-5-13(17)18/h1-3,6-8H,4-5H2,(H,16,19)(H,17,18).
What are the key properties of 3-[3-[(5-iodothiophene-3-carbonyl)amino]phenyl]propanoic acid?
3-[3-[(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-[3-[(5-iodothiophene-3-carbonyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 115339180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).