4-[[1-(5-ethylthiophen-2-yl)ethyl-methylamino]methyl]benzoic acid

C17H21NO2S — CID 65056142

IUPAC4-[[1-(5-ethylthiophen-2-yl)ethyl-methylamino]methyl]benzoic acid
SMILESCCc1ccc(C(C)N(C)Cc2ccc(C(=O)O)cc2)s1
InChIInChI=1S/C17H21NO2S/c1-4-15-9-10-16(21-15)12(2)18(3)11-13-5-7-14(8-6-13)17(19)20/h5-10,12H,4,11H2,1-3H3,(H,19,20)
InChIKeyNBEASQHFJGZKIA-UHFFFAOYSA-N
MW303.43 g/mol
LogP4.20
Rot. Bonds6

About 4-[[1-(5-ethylthiophen-2-yl)ethyl-methylamino]methyl]benzoic acid

4-[[1-(5-ethylthiophen-2-yl)ethyl-methylamino]methyl]benzoic acid (PubChem CID 65056142) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is 4-[[1-(5-ethylthiophen-2-yl)ethyl-methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-(5-ethylthiophen-2-yl)ethyl-methylamino]methyl]benzoic acid
PubChem CID65056142
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Name4-[[1-(5-ethylthiophen-2-yl)ethyl-methylamino]methyl]benzoic acid
SMILESCCc1ccc(C(C)N(C)Cc2ccc(C(=O)O)cc2)s1
InChIInChI=1S/C17H21NO2S/c1-4-15-9-10-16(21-15)12(2)18(3)11-13-5-7-14(8-6-13)17(19)20/h5-10,12H,4,11H2,1-3H3,(H,19,20)
InChIKeyNBEASQHFJGZKIA-UHFFFAOYSA-N
XLogP4.20
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-(5-ethylthiophen-2-yl)ethylamino]benzoic acid
CID 61333563
4-[[methyl(1-thiophen-2-ylethyl)amino]methyl]benzamide
CID 42926219
4-[[1-(3-fluorophenyl)ethyl-methylamino]methyl]benzoic acid
CID 65056307
4-[[methyl(2-thiophen-2-ylpropanoyl)amino]methyl]benzoic acid
CID 75513441
4-[[methyl(propyl)amino]methyl]benzoic acid
CID 39241525
4-[[ethyl(pentan-3-yl)amino]methyl]benzoic acid
CID 122034478
3-[1-(5-ethylthiophen-2-yl)ethylamino]-4-fluorobenzoic acid
CID 61335160
4-[[(3-ethylthiophene-2-carbonyl)-methylamino]methyl]benzoic acid
CID 61357225
4-[[methyl-[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]methyl]benzoic acid
CID 60978207
4-[[(5-ethylthiophene-2-carbonyl)amino]methyl]benzoic acid
CID 43358625
2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(4-ethylphenyl)propan-1-one
CID 63565949
4-[[2-carboxypropyl(methyl)amino]methyl]benzoic acid
CID 82328751

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(5-ethylthiophen-2-yl)ethyl-methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[1-(5-ethylthiophen-2-yl)ethyl-methylamino]methyl]benzoic acid (CID 65056142) is 4-[[1-(5-ethylthiophen-2-yl)ethyl-methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[1-(5-ethylthiophen-2-yl)ethyl-methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[1-(5-ethylthiophen-2-yl)ethyl-methylamino]methyl]benzoic acid is CCc1ccc(C(C)N(C)Cc2ccc(C(=O)O)cc2)s1.
What is the InChIKey of 4-[[1-(5-ethylthiophen-2-yl)ethyl-methylamino]methyl]benzoic acid?
The InChIKey is NBEASQHFJGZKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-4-15-9-10-16(21-15)12(2)18(3)11-13-5-7-14(8-6-13)17(19)20/h5-10,12H,4,11H2,1-3H3,(H,19,20).
What are the key properties of 4-[[1-(5-ethylthiophen-2-yl)ethyl-methylamino]methyl]benzoic acid?
4-[[1-(5-ethylthiophen-2-yl)ethyl-methylamino]methyl]benzoic acid has a molecular weight of 303.43 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(5-ethylthiophen-2-yl)ethyl-methylamino]methyl]benzoic acid is sourced from PubChem (CID 65056142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).