3-[(2-iodobenzoyl)amino]-3-thiophen-2-ylpropanoic acid

C14H12INO3S — CID 45350832

IUPAC3-[(2-iodobenzoyl)amino]-3-thiophen-2-ylpropanoic acid
SMILESO=C(O)CC(NC(=O)c1ccccc1I)c1cccs1
InChIInChI=1S/C14H12INO3S/c15-10-5-2-1-4-9(10)14(19)16-11(8-13(17)18)12-6-3-7-20-12/h1-7,11H,8H2,(H,16,19)(H,17,18)
InChIKeyLSUCTIWHFKEWRX-UHFFFAOYSA-N
MW401.23 g/mol
LogP3.30
Rot. Bonds5

About 3-[(2-iodobenzoyl)amino]-3-thiophen-2-ylpropanoic acid

3-[(2-iodobenzoyl)amino]-3-thiophen-2-ylpropanoic acid (PubChem CID 45350832) has the molecular formula C14H12INO3S and a molecular weight of 401.23 g/mol. Its IUPAC name is 3-[(2-iodobenzoyl)amino]-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-[(2-iodobenzoyl)amino]-3-thiophen-2-ylpropanoic acid
PubChem CID45350832
Molecular FormulaC14H12INO3S
Molecular Weight401.23 g/mol
Exact Mass400.96
IUPAC Name3-[(2-iodobenzoyl)amino]-3-thiophen-2-ylpropanoic acid
SMILESO=C(O)CC(NC(=O)c1ccccc1I)c1cccs1
InChIInChI=1S/C14H12INO3S/c15-10-5-2-1-4-9(10)14(19)16-11(8-13(17)18)12-6-3-7-20-12/h1-7,11H,8H2,(H,16,19)(H,17,18)
InChIKeyLSUCTIWHFKEWRX-UHFFFAOYSA-N
XLogP3.30
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 ≤ 53.30
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-[(2-aminobenzoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 61213668
3-(1H-indole-7-carbonylamino)-3-thiophen-2-ylpropanoic acid
CID 75512233
3-[(5-iodothiophene-3-carbonyl)amino]-3-thiophen-2-ylpropanoic acid
CID 79693778
3-(1-benzofuran-3-carbonylamino)-3-thiophen-2-ylpropanoic acid
CID 75513256
3-(2,3-dihydro-1H-indene-4-carbonylamino)-3-thiophen-2-ylpropanoic acid
CID 167960254
3-[(2,6-dichloropyridine-3-carbonyl)amino]-3-thiophen-2-ylpropanoic acid
CID 106993309
methyl 3-[(2-bromobenzoyl)amino]-3-thiophen-2-ylpropanoate
CID 42937932
3-[(3-chloropyridine-4-carbonyl)amino]-3-thiophen-2-ylpropanoic acid
CID 66482357
3-[(2-oxo-1H-pyridine-4-carbonyl)amino]-3-thiophen-2-ylpropanoic acid
CID 106703085
N-[(1R)-2-hydroxy-1-phenylethyl]-2-iodobenzamide
CID 103772803
3-[(2,4-dimethoxybenzoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 45350859
(3R)-3-phenyl-3-(thiophene-2-carbonylamino)propanoic acid
CID 969744

Frequently Asked Questions

What is the IUPAC name of 3-[(2-iodobenzoyl)amino]-3-thiophen-2-ylpropanoic acid?
The IUPAC name of 3-[(2-iodobenzoyl)amino]-3-thiophen-2-ylpropanoic acid (CID 45350832) is 3-[(2-iodobenzoyl)amino]-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 3-[(2-iodobenzoyl)amino]-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for 3-[(2-iodobenzoyl)amino]-3-thiophen-2-ylpropanoic acid is O=C(O)CC(NC(=O)c1ccccc1I)c1cccs1.
What is the InChIKey of 3-[(2-iodobenzoyl)amino]-3-thiophen-2-ylpropanoic acid?
The InChIKey is LSUCTIWHFKEWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12INO3S/c15-10-5-2-1-4-9(10)14(19)16-11(8-13(17)18)12-6-3-7-20-12/h1-7,11H,8H2,(H,16,19)(H,17,18).
What are the key properties of 3-[(2-iodobenzoyl)amino]-3-thiophen-2-ylpropanoic acid?
3-[(2-iodobenzoyl)amino]-3-thiophen-2-ylpropanoic acid has a molecular weight of 401.23 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-iodobenzoyl)amino]-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 45350832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).