5-[[(4-ethoxy-3-methoxyphenyl)methylamino]methyl]-4-methylthiophene-2-carboxylic acid

C17H21NO4S — CID 20899540

IUPAC5-[[(4-ethoxy-3-methoxyphenyl)methylamino]methyl]-4-methylthiophene-2-carboxylic acid
SMILESCCOc1ccc(CNCc2sc(C(=O)O)cc2C)cc1OC
InChIInChI=1S/C17H21NO4S/c1-4-22-13-6-5-12(8-14(13)21-3)9-18-10-16-11(2)7-15(23-16)17(19)20/h5-8,18H,4,9-10H2,1-3H3,(H,19,20)
InChIKeySQIXOVUDDMGRHU-UHFFFAOYSA-N
MW335.43 g/mol
LogP3.45
Rot. Bonds8

About 5-[[(4-ethoxy-3-methoxyphenyl)methylamino]methyl]-4-methylthiophene-2-carboxylic acid

5-[[(4-ethoxy-3-methoxyphenyl)methylamino]methyl]-4-methylthiophene-2-carboxylic acid (PubChem CID 20899540) has the molecular formula C17H21NO4S and a molecular weight of 335.43 g/mol. Its IUPAC name is 5-[[(4-ethoxy-3-methoxyphenyl)methylamino]methyl]-4-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(4-ethoxy-3-methoxyphenyl)methylamino]methyl]-4-methylthiophene-2-carboxylic acid
PubChem CID20899540
Molecular FormulaC17H21NO4S
Molecular Weight335.43 g/mol
Exact Mass335.12
IUPAC Name5-[[(4-ethoxy-3-methoxyphenyl)methylamino]methyl]-4-methylthiophene-2-carboxylic acid
SMILESCCOc1ccc(CNCc2sc(C(=O)O)cc2C)cc1OC
InChIInChI=1S/C17H21NO4S/c1-4-22-13-6-5-12(8-14(13)21-3)9-18-10-16-11(2)7-15(23-16)17(19)20/h5-8,18H,4,9-10H2,1-3H3,(H,19,20)
InChIKeySQIXOVUDDMGRHU-UHFFFAOYSA-N
XLogP3.45
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-ethoxy-3-methoxyphenyl)-N-[(3-methylphenyl)methyl]methanamine
CID 28664197
2-[(4-ethoxy-3-methoxyphenyl)methylamino]-N-ethylacetamide
CID 43398915
1-(4-bromophenyl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]methanamine
CID 60736257
1-(4-ethoxy-3-methoxyphenyl)-N-(furan-2-ylmethyl)methanamine;oxalic acid
CID 171155021
2-[2-[(4-ethoxy-3-methoxyphenyl)methylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9147635
N-[(3-ethoxy-4-methoxyphenyl)methyl]ethanamine
CID 4717500
3-[(3-ethoxy-4-methoxyphenyl)methylamino]propanoic acid;hydrochloride
CID 163331515
N'-[(4-ethoxy-3-methoxyphenyl)methyl]ethane-1,2-diamine
CID 60887964
4-[[(3-ethoxy-4-propoxyphenyl)methylamino]methyl]benzoic acid
CID 29227556
1-(4-ethoxy-3-methoxyphenyl)-N-[(5-methylpyrazin-2-yl)methyl]methanamine
CID 62847891
N-[(4-ethoxy-3-methoxyphenyl)methyl]-2,2-dimethoxyethanamine
CID 60657358
5-[(4-ethoxy-3-methoxyphenyl)methylamino]pentan-1-ol
CID 17206733

Frequently Asked Questions

What is the IUPAC name of 5-[[(4-ethoxy-3-methoxyphenyl)methylamino]methyl]-4-methylthiophene-2-carboxylic acid?
The IUPAC name of 5-[[(4-ethoxy-3-methoxyphenyl)methylamino]methyl]-4-methylthiophene-2-carboxylic acid (CID 20899540) is 5-[[(4-ethoxy-3-methoxyphenyl)methylamino]methyl]-4-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[(4-ethoxy-3-methoxyphenyl)methylamino]methyl]-4-methylthiophene-2-carboxylic acid?
The canonical SMILES for 5-[[(4-ethoxy-3-methoxyphenyl)methylamino]methyl]-4-methylthiophene-2-carboxylic acid is CCOc1ccc(CNCc2sc(C(=O)O)cc2C)cc1OC.
What is the InChIKey of 5-[[(4-ethoxy-3-methoxyphenyl)methylamino]methyl]-4-methylthiophene-2-carboxylic acid?
The InChIKey is SQIXOVUDDMGRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4S/c1-4-22-13-6-5-12(8-14(13)21-3)9-18-10-16-11(2)7-15(23-16)17(19)20/h5-8,18H,4,9-10H2,1-3H3,(H,19,20).
What are the key properties of 5-[[(4-ethoxy-3-methoxyphenyl)methylamino]methyl]-4-methylthiophene-2-carboxylic acid?
5-[[(4-ethoxy-3-methoxyphenyl)methylamino]methyl]-4-methylthiophene-2-carboxylic acid has a molecular weight of 335.43 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4-ethoxy-3-methoxyphenyl)methylamino]methyl]-4-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 20899540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).