2-methoxy-5-[[methyl(1-thiophen-2-ylethyl)amino]methyl]benzoic acid

C16H19NO3S — CID 65339650

IUPAC2-methoxy-5-[[methyl(1-thiophen-2-ylethyl)amino]methyl]benzoic acid
SMILESCOc1ccc(CN(C)C(C)c2cccs2)cc1C(=O)O
InChIInChI=1S/C16H19NO3S/c1-11(15-5-4-8-21-15)17(2)10-12-6-7-14(20-3)13(9-12)16(18)19/h4-9,11H,10H2,1-3H3,(H,18,19)
InChIKeyIUICGWUFIPKMBQ-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.65
Rot. Bonds6

About 2-methoxy-5-[[methyl(1-thiophen-2-ylethyl)amino]methyl]benzoic acid

2-methoxy-5-[[methyl(1-thiophen-2-ylethyl)amino]methyl]benzoic acid (PubChem CID 65339650) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is 2-methoxy-5-[[methyl(1-thiophen-2-ylethyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-methoxy-5-[[methyl(1-thiophen-2-ylethyl)amino]methyl]benzoic acid
PubChem CID65339650
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name2-methoxy-5-[[methyl(1-thiophen-2-ylethyl)amino]methyl]benzoic acid
SMILESCOc1ccc(CN(C)C(C)c2cccs2)cc1C(=O)O
InChIInChI=1S/C16H19NO3S/c1-11(15-5-4-8-21-15)17(2)10-12-6-7-14(20-3)13(9-12)16(18)19/h4-9,11H,10H2,1-3H3,(H,18,19)
InChIKeyIUICGWUFIPKMBQ-UHFFFAOYSA-N
XLogP3.65
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-2-methoxybenzoic acid
CID 65339601
2-methoxy-5-[[methyl(pentan-3-yl)amino]methyl]benzoic acid
CID 65339124
N-[(4-methoxyphenyl)methyl]-N-methyl-1-thiophen-2-ylethanamine
CID 134794915
2-[[methyl(1-thiophen-2-ylethyl)amino]methyl]benzoic acid
CID 56828599
5-[[methyl(1-thiophen-2-ylethyl)amino]methyl]furan-2-carboxylic acid
CID 54980900
4-[[methyl(1-thiophen-2-ylethyl)amino]methyl]benzamide
CID 42926219
2-methoxy-5-[[methyl(2-methylbutan-2-yl)amino]methyl]benzoic acid
CID 65339608
N-[4-[[methyl(1-thiophen-2-ylethyl)amino]methyl]phenyl]acetamide
CID 134794050
5-[(N,3-dimethylanilino)methyl]-2-methoxybenzoic acid
CID 65339079
5-[[benzyl-[(2S)-3-hydroxy-2-methylpropyl]amino]methyl]-2-methoxybenzoic acid
CID 95045872
5-ethyl-2-methoxybenzoic acid
CID 20721149
5-[[ethyl(2-methylbutyl)amino]methyl]-2-methoxybenzoic acid
CID 79480968

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[[methyl(1-thiophen-2-ylethyl)amino]methyl]benzoic acid?
The IUPAC name of 2-methoxy-5-[[methyl(1-thiophen-2-ylethyl)amino]methyl]benzoic acid (CID 65339650) is 2-methoxy-5-[[methyl(1-thiophen-2-ylethyl)amino]methyl]benzoic acid.
What is the SMILES notation for 2-methoxy-5-[[methyl(1-thiophen-2-ylethyl)amino]methyl]benzoic acid?
The canonical SMILES for 2-methoxy-5-[[methyl(1-thiophen-2-ylethyl)amino]methyl]benzoic acid is COc1ccc(CN(C)C(C)c2cccs2)cc1C(=O)O.
What is the InChIKey of 2-methoxy-5-[[methyl(1-thiophen-2-ylethyl)amino]methyl]benzoic acid?
The InChIKey is IUICGWUFIPKMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-11(15-5-4-8-21-15)17(2)10-12-6-7-14(20-3)13(9-12)16(18)19/h4-9,11H,10H2,1-3H3,(H,18,19).
What are the key properties of 2-methoxy-5-[[methyl(1-thiophen-2-ylethyl)amino]methyl]benzoic acid?
2-methoxy-5-[[methyl(1-thiophen-2-ylethyl)amino]methyl]benzoic acid has a molecular weight of 305.40 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[[methyl(1-thiophen-2-ylethyl)amino]methyl]benzoic acid is sourced from PubChem (CID 65339650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).