5-[[2-(dimethylamino)ethyl-(thiophen-3-ylmethyl)amino]methyl]-2-hydroxybenzoic acid

C17H22N2O3S — CID 46995914

IUPAC5-[[2-(dimethylamino)ethyl-(thiophen-3-ylmethyl)amino]methyl]-2-hydroxybenzoic acid
SMILESCN(C)CCN(Cc1ccsc1)Cc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C17H22N2O3S/c1-18(2)6-7-19(11-14-5-8-23-12-14)10-13-3-4-16(20)15(9-13)17(21)22/h3-5,8-9,12,20H,6-7,10-11H2,1-2H3,(H,21,22)
InChIKeyHATYOCVLCBDEAN-UHFFFAOYSA-N
MW334.44 g/mol
LogP2.72
Rot. Bonds8

About 5-[[2-(dimethylamino)ethyl-(thiophen-3-ylmethyl)amino]methyl]-2-hydroxybenzoic acid

5-[[2-(dimethylamino)ethyl-(thiophen-3-ylmethyl)amino]methyl]-2-hydroxybenzoic acid (PubChem CID 46995914) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is 5-[[2-(dimethylamino)ethyl-(thiophen-3-ylmethyl)amino]methyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[[2-(dimethylamino)ethyl-(thiophen-3-ylmethyl)amino]methyl]-2-hydroxybenzoic acid
PubChem CID46995914
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Name5-[[2-(dimethylamino)ethyl-(thiophen-3-ylmethyl)amino]methyl]-2-hydroxybenzoic acid
SMILESCN(C)CCN(Cc1ccsc1)Cc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C17H22N2O3S/c1-18(2)6-7-19(11-14-5-8-23-12-14)10-13-3-4-16(20)15(9-13)17(21)22/h3-5,8-9,12,20H,6-7,10-11H2,1-2H3,(H,21,22)
InChIKeyHATYOCVLCBDEAN-UHFFFAOYSA-N
XLogP2.72
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-dimethyl-N'-(thiophen-3-ylmethyl)-N'-[(3-thiophen-3-ylphenyl)methyl]ethane-1,2-diamine
CID 171442406
N-[2-[[2-(dimethylamino)ethyl-(thiophen-3-ylmethyl)amino]methyl]quinolin-6-yl]acetamide
CID 46986735
5-bromo-2-[methyl(thiophen-3-ylmethyl)amino]benzoic acid
CID 114895625
2-[ethyl(thiophen-3-ylmethyl)amino]acetic acid
CID 55028747
N'-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-N,N-dimethyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine
CID 46999615
5-[1-[methyl(thiophen-3-ylmethyl)amino]ethyl]furan-2-carboxylic acid
CID 79084704
4-[[methyl(thiophen-3-ylmethyl)sulfamoyl]methyl]benzoic acid
CID 43528166
2-hydroxy-5-(2-oxopropyl)benzoic acid
CID 24721592
N'-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N,N-dimethyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine
CID 46993076
N,N-dimethyl-N'-[[2-(methylamino)-3-pyridinyl]methyl]-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine
CID 46989151
4-amino-2-[methyl(thiophen-3-ylmethyl)sulfamoyl]benzoic acid
CID 102930944
5-[[3-(dimethylamino)propyl-ethylamino]methyl]-2-methoxybenzoic acid
CID 102998109

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(dimethylamino)ethyl-(thiophen-3-ylmethyl)amino]methyl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[[2-(dimethylamino)ethyl-(thiophen-3-ylmethyl)amino]methyl]-2-hydroxybenzoic acid (CID 46995914) is 5-[[2-(dimethylamino)ethyl-(thiophen-3-ylmethyl)amino]methyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[[2-(dimethylamino)ethyl-(thiophen-3-ylmethyl)amino]methyl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[[2-(dimethylamino)ethyl-(thiophen-3-ylmethyl)amino]methyl]-2-hydroxybenzoic acid is CN(C)CCN(Cc1ccsc1)Cc1ccc(O)c(C(=O)O)c1.
What is the InChIKey of 5-[[2-(dimethylamino)ethyl-(thiophen-3-ylmethyl)amino]methyl]-2-hydroxybenzoic acid?
The InChIKey is HATYOCVLCBDEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-18(2)6-7-19(11-14-5-8-23-12-14)10-13-3-4-16(20)15(9-13)17(21)22/h3-5,8-9,12,20H,6-7,10-11H2,1-2H3,(H,21,22).
What are the key properties of 5-[[2-(dimethylamino)ethyl-(thiophen-3-ylmethyl)amino]methyl]-2-hydroxybenzoic acid?
5-[[2-(dimethylamino)ethyl-(thiophen-3-ylmethyl)amino]methyl]-2-hydroxybenzoic acid has a molecular weight of 334.44 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(dimethylamino)ethyl-(thiophen-3-ylmethyl)amino]methyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 46995914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).