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

C14H13NO5S — CID 80725149

IUPAC5-methyl-4-[(5-methyl-2-nitrophenoxy)methyl]thiophene-2-carboxylic acid
SMILESCc1ccc([N+](=O)[O-])c(OCc2cc(C(=O)O)sc2C)c1
InChIInChI=1S/C14H13NO5S/c1-8-3-4-11(15(18)19)12(5-8)20-7-10-6-13(14(16)17)21-9(10)2/h3-6H,7H2,1-2H3,(H,16,17)
InChIKeyHALZXDQRDMNADB-UHFFFAOYSA-N
MW307.33 g/mol
LogP3.55
Rot. Bonds5

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

5-methyl-4-[(5-methyl-2-nitrophenoxy)methyl]thiophene-2-carboxylic acid (PubChem CID 80725149) has the molecular formula C14H13NO5S and a molecular weight of 307.33 g/mol. Its IUPAC name is 5-methyl-4-[(5-methyl-2-nitrophenoxy)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[(5-methyl-2-nitrophenoxy)methyl]thiophene-2-carboxylic acid
PubChem CID80725149
Molecular FormulaC14H13NO5S
Molecular Weight307.33 g/mol
Exact Mass307.05
IUPAC Name5-methyl-4-[(5-methyl-2-nitrophenoxy)methyl]thiophene-2-carboxylic acid
SMILESCc1ccc([N+](=O)[O-])c(OCc2cc(C(=O)O)sc2C)c1
InChIInChI=1S/C14H13NO5S/c1-8-3-4-11(15(18)19)12(5-8)20-7-10-6-13(14(16)17)21-9(10)2/h3-6H,7H2,1-2H3,(H,16,17)
InChIKeyHALZXDQRDMNADB-UHFFFAOYSA-N
XLogP3.55
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-methyl-4-[(5-methyl-2-nitrophenoxy)methyl]thiophene-2-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

4-methyl-1-nitro-2-[(2-nitrophenyl)methoxy]benzene
CID 41459081
4-methyl-2-[(2-methylphenyl)methoxy]-1-nitrobenzene
CID 52542193
3-[(4-methylphenyl)methoxy]-4-nitrobenzoic acid
CID 45446282
1-(2,5-dimethylthiophen-3-yl)-2-(5-methyl-2-nitrophenoxy)ethanone
CID 27545915
2-[(2,5-difluorophenyl)methoxy]-4-methyl-1-nitrobenzene
CID 112842745
4-[(2,5-dibromo-4-methoxyphenoxy)methyl]-5-methylthiophene-2-carboxylic acid
CID 80724776
1-bromo-2,5-dimethoxy-4-[(5-methyl-2-nitrophenoxy)methyl]benzene
CID 36632094
2-(5-methyl-2-nitrophenoxy)ethyl acetate
CID 10082949
2-[(5-methyl-2-nitrophenoxy)methyl]benzenecarboximidamide
CID 61030527
2-[1-[(5-methyl-2-nitrophenoxy)methyl]cyclopropyl]acetic acid
CID 65495933
5-methyl-2-(5-methyl-2-nitrophenoxy)benzoic acid
CID 62516355
4-[(5-methyl-2-nitrophenoxy)methyl]-N-phenylbenzamide
CID 42018969

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(5-methyl-2-nitrophenoxy)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-methyl-4-[(5-methyl-2-nitrophenoxy)methyl]thiophene-2-carboxylic acid (CID 80725149) is 5-methyl-4-[(5-methyl-2-nitrophenoxy)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[(5-methyl-2-nitrophenoxy)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-[(5-methyl-2-nitrophenoxy)methyl]thiophene-2-carboxylic acid is Cc1ccc([N+](=O)[O-])c(OCc2cc(C(=O)O)sc2C)c1.
What is the InChIKey of 5-methyl-4-[(5-methyl-2-nitrophenoxy)methyl]thiophene-2-carboxylic acid?
The InChIKey is HALZXDQRDMNADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO5S/c1-8-3-4-11(15(18)19)12(5-8)20-7-10-6-13(14(16)17)21-9(10)2/h3-6H,7H2,1-2H3,(H,16,17).
What are the key properties of 5-methyl-4-[(5-methyl-2-nitrophenoxy)methyl]thiophene-2-carboxylic acid?
5-methyl-4-[(5-methyl-2-nitrophenoxy)methyl]thiophene-2-carboxylic acid has a molecular weight of 307.33 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(5-methyl-2-nitrophenoxy)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 80725149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).