3,4-dimethoxy-5-(thiophen-3-ylmethylamino)benzoic acid

C14H15NO4S — CID 167943258

IUPAC3,4-dimethoxy-5-(thiophen-3-ylmethylamino)benzoic acid
SMILESCOc1cc(C(=O)O)cc(NCc2ccsc2)c1OC
InChIInChI=1S/C14H15NO4S/c1-18-12-6-10(14(16)17)5-11(13(12)19-2)15-7-9-3-4-20-8-9/h3-6,8,15H,7H2,1-2H3,(H,16,17)
InChIKeyQVGBMUQYVXPNED-UHFFFAOYSA-N
MW293.34 g/mol
LogP3.08
Rot. Bonds6

About 3,4-dimethoxy-5-(thiophen-3-ylmethylamino)benzoic acid

3,4-dimethoxy-5-(thiophen-3-ylmethylamino)benzoic acid (PubChem CID 167943258) has the molecular formula C14H15NO4S and a molecular weight of 293.34 g/mol. Its IUPAC name is 3,4-dimethoxy-5-(thiophen-3-ylmethylamino)benzoic acid.

Molecular Properties

Compound Name3,4-dimethoxy-5-(thiophen-3-ylmethylamino)benzoic acid
PubChem CID167943258
Molecular FormulaC14H15NO4S
Molecular Weight293.34 g/mol
Exact Mass293.07
IUPAC Name3,4-dimethoxy-5-(thiophen-3-ylmethylamino)benzoic acid
SMILESCOc1cc(C(=O)O)cc(NCc2ccsc2)c1OC
InChIInChI=1S/C14H15NO4S/c1-18-12-6-10(14(16)17)5-11(13(12)19-2)15-7-9-3-4-20-8-9/h3-6,8,15H,7H2,1-2H3,(H,16,17)
InChIKeyQVGBMUQYVXPNED-UHFFFAOYSA-N
XLogP3.08
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-dimethoxy-5-(thiophen-3-ylsulfonylamino)benzoic acid
CID 167759672
3-methoxy-4-(thiophen-3-ylmethylsulfamoyl)benzoic acid
CID 102694888
3-chloro-5-methoxy-4-(thiophen-3-ylmethoxy)benzoic acid
CID 43646189
3,4-dimethoxy-5-(2-methylbutanoylamino)benzoic acid
CID 119214125
3,4-dimethoxy-5-[(2-methoxyacetyl)amino]benzoic acid
CID 119214277
N,4-dimethyl-3-(thiophen-3-ylmethylamino)benzamide
CID 43726886
3-[(5-bromothiophen-3-yl)methylamino]-4-methoxybenzoic acid
CID 63742453
3-bromo-5-(thiophen-3-ylmethylamino)benzoic acid
CID 102822963
3-[[2-(4-tert-butylphenoxy)acetyl]amino]-4,5-dimethoxybenzoic acid
CID 119214278
3-[(4-fluorophenyl)methylamino]-4-methoxybenzoic acid
CID 17058964
4-methoxy-3-(1,3-thiazol-2-ylmethylamino)benzoic acid
CID 63743799
3-[(2-methoxyanilino)methyl]benzoic acid
CID 75357537

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-5-(thiophen-3-ylmethylamino)benzoic acid?
The IUPAC name of 3,4-dimethoxy-5-(thiophen-3-ylmethylamino)benzoic acid (CID 167943258) is 3,4-dimethoxy-5-(thiophen-3-ylmethylamino)benzoic acid.
What is the SMILES notation for 3,4-dimethoxy-5-(thiophen-3-ylmethylamino)benzoic acid?
The canonical SMILES for 3,4-dimethoxy-5-(thiophen-3-ylmethylamino)benzoic acid is COc1cc(C(=O)O)cc(NCc2ccsc2)c1OC.
What is the InChIKey of 3,4-dimethoxy-5-(thiophen-3-ylmethylamino)benzoic acid?
The InChIKey is QVGBMUQYVXPNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4S/c1-18-12-6-10(14(16)17)5-11(13(12)19-2)15-7-9-3-4-20-8-9/h3-6,8,15H,7H2,1-2H3,(H,16,17).
What are the key properties of 3,4-dimethoxy-5-(thiophen-3-ylmethylamino)benzoic acid?
3,4-dimethoxy-5-(thiophen-3-ylmethylamino)benzoic acid has a molecular weight of 293.34 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-5-(thiophen-3-ylmethylamino)benzoic acid is sourced from PubChem (CID 167943258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).