2-methoxy-5-[[2-methoxyethyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]benzoic acid

C18H23NO4S — CID 46984935

IUPAC2-methoxy-5-[[2-methoxyethyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]benzoic acid
SMILESCOCCN(Cc1ccc(OC)c(C(=O)O)c1)Cc1sccc1C
InChIInChI=1S/C18H23NO4S/c1-13-6-9-24-17(13)12-19(7-8-22-2)11-14-4-5-16(23-3)15(10-14)18(20)21/h4-6,9-10H,7-8,11-12H2,1-3H3,(H,20,21)
InChIKeyUJNDIHJMPYRBRR-UHFFFAOYSA-N
MW349.45 g/mol
LogP3.41
Rot. Bonds9

About 2-methoxy-5-[[2-methoxyethyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]benzoic acid

2-methoxy-5-[[2-methoxyethyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]benzoic acid (PubChem CID 46984935) has the molecular formula C18H23NO4S and a molecular weight of 349.45 g/mol. Its IUPAC name is 2-methoxy-5-[[2-methoxyethyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-methoxy-5-[[2-methoxyethyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]benzoic acid
PubChem CID46984935
Molecular FormulaC18H23NO4S
Molecular Weight349.45 g/mol
Exact Mass349.13
IUPAC Name2-methoxy-5-[[2-methoxyethyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]benzoic acid
SMILESCOCCN(Cc1ccc(OC)c(C(=O)O)c1)Cc1sccc1C
InChIInChI=1S/C18H23NO4S/c1-13-6-9-24-17(13)12-19(7-8-22-2)11-14-4-5-16(23-3)15(10-14)18(20)21/h4-6,9-10H,7-8,11-12H2,1-3H3,(H,20,21)
InChIKeyUJNDIHJMPYRBRR-UHFFFAOYSA-N
XLogP3.41
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-methoxy-5-[[2-methoxyethyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

2-[[2-methoxyethyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]benzoic acid
CID 46988014
5-[[3-(dimethylamino)propyl-ethylamino]methyl]-2-methoxybenzoic acid
CID 102998109
5-[[2-ethoxyethyl(methyl)amino]methyl]-2-methoxybenzoic acid
CID 81067675
5-ethyl-2-methoxybenzoic acid
CID 20721149
5-[[ethyl(2-methylbutyl)amino]methyl]-2-methoxybenzoic acid
CID 79480968
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-phenylprop-2-enamide
CID 4144561
3,5-dichloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 4118603
2-methoxy-5-[[methyl(1-thiophen-2-ylethyl)amino]methyl]benzoic acid
CID 65339650
2-methoxy-5-[[methyl(2-methylbutan-2-yl)amino]methyl]benzoic acid
CID 65339608
2-methoxy-5-[[methyl(pentan-3-yl)amino]methyl]benzoic acid
CID 65339124
5-[(N,3-dimethylanilino)methyl]-2-methoxybenzoic acid
CID 65339079
5-[[benzyl-[(2S)-3-hydroxy-2-methylpropyl]amino]methyl]-2-methoxybenzoic acid
CID 95045872

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[[2-methoxyethyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]benzoic acid?
The IUPAC name of 2-methoxy-5-[[2-methoxyethyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]benzoic acid (CID 46984935) is 2-methoxy-5-[[2-methoxyethyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]benzoic acid.
What is the SMILES notation for 2-methoxy-5-[[2-methoxyethyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]benzoic acid?
The canonical SMILES for 2-methoxy-5-[[2-methoxyethyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]benzoic acid is COCCN(Cc1ccc(OC)c(C(=O)O)c1)Cc1sccc1C.
What is the InChIKey of 2-methoxy-5-[[2-methoxyethyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]benzoic acid?
The InChIKey is UJNDIHJMPYRBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4S/c1-13-6-9-24-17(13)12-19(7-8-22-2)11-14-4-5-16(23-3)15(10-14)18(20)21/h4-6,9-10H,7-8,11-12H2,1-3H3,(H,20,21).
What are the key properties of 2-methoxy-5-[[2-methoxyethyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]benzoic acid?
2-methoxy-5-[[2-methoxyethyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]benzoic acid has a molecular weight of 349.45 g/mol, XLogP of 3.41, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[[2-methoxyethyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]benzoic acid is sourced from PubChem (CID 46984935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).