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

C9H10INO4S — CID 106107566

IUPAC3-[(5-iodothiophene-3-carbonyl)amino]-2-methoxypropanoic acid
SMILESCOC(CNC(=O)c1csc(I)c1)C(=O)O
InChIInChI=1S/C9H10INO4S/c1-15-6(9(13)14)3-11-8(12)5-2-7(10)16-4-5/h2,4,6H,3H2,1H3,(H,11,12)(H,13,14)
InChIKeyJSTRGIHXIVAVDJ-UHFFFAOYSA-N
MW355.15 g/mol
LogP1.18
Rot. Bonds5

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

3-[(5-iodothiophene-3-carbonyl)amino]-2-methoxypropanoic acid (PubChem CID 106107566) has the molecular formula C9H10INO4S and a molecular weight of 355.15 g/mol. Its IUPAC name is 3-[(5-iodothiophene-3-carbonyl)amino]-2-methoxypropanoic acid.

Molecular Properties

Compound Name3-[(5-iodothiophene-3-carbonyl)amino]-2-methoxypropanoic acid
PubChem CID106107566
Molecular FormulaC9H10INO4S
Molecular Weight355.15 g/mol
Exact Mass354.94
IUPAC Name3-[(5-iodothiophene-3-carbonyl)amino]-2-methoxypropanoic acid
SMILESCOC(CNC(=O)c1csc(I)c1)C(=O)O
InChIInChI=1S/C9H10INO4S/c1-15-6(9(13)14)3-11-8(12)5-2-7(10)16-4-5/h2,4,6H,3H2,1H3,(H,11,12)(H,13,14)
InChIKeyJSTRGIHXIVAVDJ-UHFFFAOYSA-N
XLogP1.18
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.15
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxypropyl)-5-iodothiophene-3-carboxamide
CID 79693045
N-(2-hydroxy-3-methoxypropyl)-5-iodothiophene-3-carboxamide
CID 79693699
5-iodo-N-[2-(methylamino)propyl]thiophene-3-carboxamide;hydrochloride
CID 120829270
3-[(5-iodothiophene-3-carbonyl)amino]-2-phenylpropanoic acid
CID 79685262
5-iodo-N-(2-phenylpropyl)thiophene-3-carboxamide
CID 78948957
5-iodo-N-[2-methyl-3-(methylamino)propyl]thiophene-3-carboxamide
CID 81478928
3-[(3,5-difluorobenzoyl)amino]-2-methoxypropanoic acid
CID 106107464
N-(2-amino-3-hydroxybutyl)-5-iodothiophene-3-carboxamide
CID 79693174
N-[2-(dimethylamino)-2-phenylethyl]-5-iodothiophene-3-carboxamide
CID 78949054
3-[(3-aminobenzoyl)amino]-2-methoxypropanoic acid
CID 106109026
5-iodo-N-(2-oxopropyl)thiophene-3-carboxamide
CID 79692764
5-iodo-N-propan-2-ylthiophene-3-carboxamide
CID 78949917

Frequently Asked Questions

What is the IUPAC name of 3-[(5-iodothiophene-3-carbonyl)amino]-2-methoxypropanoic acid?
The IUPAC name of 3-[(5-iodothiophene-3-carbonyl)amino]-2-methoxypropanoic acid (CID 106107566) is 3-[(5-iodothiophene-3-carbonyl)amino]-2-methoxypropanoic acid.
What is the SMILES notation for 3-[(5-iodothiophene-3-carbonyl)amino]-2-methoxypropanoic acid?
The canonical SMILES for 3-[(5-iodothiophene-3-carbonyl)amino]-2-methoxypropanoic acid is COC(CNC(=O)c1csc(I)c1)C(=O)O.
What is the InChIKey of 3-[(5-iodothiophene-3-carbonyl)amino]-2-methoxypropanoic acid?
The InChIKey is JSTRGIHXIVAVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10INO4S/c1-15-6(9(13)14)3-11-8(12)5-2-7(10)16-4-5/h2,4,6H,3H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 3-[(5-iodothiophene-3-carbonyl)amino]-2-methoxypropanoic acid?
3-[(5-iodothiophene-3-carbonyl)amino]-2-methoxypropanoic acid has a molecular weight of 355.15 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-iodothiophene-3-carbonyl)amino]-2-methoxypropanoic acid is sourced from PubChem (CID 106107566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).