5-[(phenylmethoxyamino)methyl]thiophene-3-carboxylic acid

C13H13NO3S — CID 82710197

IUPAC5-[(phenylmethoxyamino)methyl]thiophene-3-carboxylic acid
SMILESO=C(O)c1csc(CNOCc2ccccc2)c1
InChIInChI=1S/C13H13NO3S/c15-13(16)11-6-12(18-9-11)7-14-17-8-10-4-2-1-3-5-10/h1-6,9,14H,7-8H2,(H,15,16)
InChIKeyNARAAERYHVKVJQ-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.67
Rot. Bonds6

About 5-[(phenylmethoxyamino)methyl]thiophene-3-carboxylic acid

5-[(phenylmethoxyamino)methyl]thiophene-3-carboxylic acid (PubChem CID 82710197) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is 5-[(phenylmethoxyamino)methyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-[(phenylmethoxyamino)methyl]thiophene-3-carboxylic acid
PubChem CID82710197
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Name5-[(phenylmethoxyamino)methyl]thiophene-3-carboxylic acid
SMILESO=C(O)c1csc(CNOCc2ccccc2)c1
InChIInChI=1S/C13H13NO3S/c15-13(16)11-6-12(18-9-11)7-14-17-8-10-4-2-1-3-5-10/h1-6,9,14H,7-8H2,(H,15,16)
InChIKeyNARAAERYHVKVJQ-UHFFFAOYSA-N
XLogP2.67
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[(phenylmethoxyamino)methyl]thiophene-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[5-[(phenylmethoxyamino)methyl]thiophen-2-yl]acetate
CID 82886296
5-methyl-4-[(phenylmethoxyamino)methyl]thiophene-2-carboxylic acid
CID 103254478
N-phenylmethoxy-1-thiophen-3-ylmethanamine
CID 64974208
1-[3,5-bis(trifluoromethyl)phenyl]-N-phenylmethoxymethanamine
CID 113341793
4-fluoro-3-[(phenylmethoxyamino)methyl]benzamide
CID 64974498
3-methyl-4-[(phenylmethoxyamino)methyl]benzamide
CID 114480423
methyl 3-bromo-4-[(phenylmethoxyamino)methyl]benzoate
CID 102766713
5-(4-benzylphenyl)thiophene-3-carboxylic acid
CID 79692056
1-(5-ethylfuran-2-yl)-N-phenylmethoxymethanamine
CID 82709697
methyl 3-[(phenylmethoxyamino)methyl]furan-2-carboxylate
CID 82709261
(phenylmethoxyamino)urea
CID 67928507
1-(furan-2-yl)-N-phenylmethoxymethanamine
CID 82709159

Frequently Asked Questions

What is the IUPAC name of 5-[(phenylmethoxyamino)methyl]thiophene-3-carboxylic acid?
The IUPAC name of 5-[(phenylmethoxyamino)methyl]thiophene-3-carboxylic acid (CID 82710197) is 5-[(phenylmethoxyamino)methyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 5-[(phenylmethoxyamino)methyl]thiophene-3-carboxylic acid?
The canonical SMILES for 5-[(phenylmethoxyamino)methyl]thiophene-3-carboxylic acid is O=C(O)c1csc(CNOCc2ccccc2)c1.
What is the InChIKey of 5-[(phenylmethoxyamino)methyl]thiophene-3-carboxylic acid?
The InChIKey is NARAAERYHVKVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S/c15-13(16)11-6-12(18-9-11)7-14-17-8-10-4-2-1-3-5-10/h1-6,9,14H,7-8H2,(H,15,16).
What are the key properties of 5-[(phenylmethoxyamino)methyl]thiophene-3-carboxylic acid?
5-[(phenylmethoxyamino)methyl]thiophene-3-carboxylic acid has a molecular weight of 263.32 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(phenylmethoxyamino)methyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 82710197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).