5-methyl-4-[(phenylmethoxyamino)methyl]thiophene-2-carboxylic acid

C14H15NO3S — CID 103254478

IUPAC5-methyl-4-[(phenylmethoxyamino)methyl]thiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CNOCc1ccccc1
InChIInChI=1S/C14H15NO3S/c1-10-12(7-13(19-10)14(16)17)8-15-18-9-11-5-3-2-4-6-11/h2-7,15H,8-9H2,1H3,(H,16,17)
InChIKeyNXOWKFNYKXYAQE-UHFFFAOYSA-N
MW277.34 g/mol
LogP2.98
Rot. Bonds6

About 5-methyl-4-[(phenylmethoxyamino)methyl]thiophene-2-carboxylic acid

5-methyl-4-[(phenylmethoxyamino)methyl]thiophene-2-carboxylic acid (PubChem CID 103254478) has the molecular formula C14H15NO3S and a molecular weight of 277.34 g/mol. Its IUPAC name is 5-methyl-4-[(phenylmethoxyamino)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[(phenylmethoxyamino)methyl]thiophene-2-carboxylic acid
PubChem CID103254478
Molecular FormulaC14H15NO3S
Molecular Weight277.34 g/mol
Exact Mass277.08
IUPAC Name5-methyl-4-[(phenylmethoxyamino)methyl]thiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CNOCc1ccccc1
InChIInChI=1S/C14H15NO3S/c1-10-12(7-13(19-10)14(16)17)8-15-18-9-11-5-3-2-4-6-11/h2-7,15H,8-9H2,1H3,(H,16,17)
InChIKeyNXOWKFNYKXYAQE-UHFFFAOYSA-N
XLogP2.98
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 52.98
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'}

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Related Compounds

5-methyl-4-[(2-methylpropoxyamino)methyl]thiophene-2-carboxylic acid
CID 103261610
4-[(hydroxyamino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103282710
3-methyl-4-[(phenylmethoxyamino)methyl]phenol
CID 82622246
methyl 2-[5-[(phenylmethoxyamino)methyl]thiophen-2-yl]acetate
CID 82886296
4-(ethoxymethyl)-5-methylthiophene-2-carboxylic acid
CID 80730360
4,5-dimethyl-N-phenylmethoxythiophene-2-carboxamide
CID 32581114
5-methyl-4-[(naphthalen-2-ylamino)methyl]thiophene-2-carboxylic acid
CID 103238475
3-methyl-4-[(phenylmethoxyamino)methyl]benzamide
CID 114480423
4-[[2-(2-methoxyphenyl)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid
CID 106261805
methyl 3-bromo-4-[(phenylmethoxyamino)methyl]benzoate
CID 102766713
methyl 3-[(phenylmethoxyamino)methyl]furan-2-carboxylate
CID 82709261
5-[(phenylmethoxyamino)methyl]thiophene-3-carboxylic acid
CID 82710197

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(phenylmethoxyamino)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-methyl-4-[(phenylmethoxyamino)methyl]thiophene-2-carboxylic acid (CID 103254478) is 5-methyl-4-[(phenylmethoxyamino)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[(phenylmethoxyamino)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-[(phenylmethoxyamino)methyl]thiophene-2-carboxylic acid is Cc1sc(C(=O)O)cc1CNOCc1ccccc1.
What is the InChIKey of 5-methyl-4-[(phenylmethoxyamino)methyl]thiophene-2-carboxylic acid?
The InChIKey is NXOWKFNYKXYAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S/c1-10-12(7-13(19-10)14(16)17)8-15-18-9-11-5-3-2-4-6-11/h2-7,15H,8-9H2,1H3,(H,16,17).
What are the key properties of 5-methyl-4-[(phenylmethoxyamino)methyl]thiophene-2-carboxylic acid?
5-methyl-4-[(phenylmethoxyamino)methyl]thiophene-2-carboxylic acid has a molecular weight of 277.34 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(phenylmethoxyamino)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 103254478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).