4-[1-(5-ethylthiophen-2-yl)ethylamino]benzoic acid

C15H17NO2S — CID 61333563

IUPAC4-[1-(5-ethylthiophen-2-yl)ethylamino]benzoic acid
SMILESCCc1ccc(C(C)Nc2ccc(C(=O)O)cc2)s1
InChIInChI=1S/C15H17NO2S/c1-3-13-8-9-14(19-13)10(2)16-12-6-4-11(5-7-12)15(17)18/h4-10,16H,3H2,1-2H3,(H,17,18)
InChIKeyGTXQMRHIEOJLNY-UHFFFAOYSA-N
MW275.37 g/mol
LogP4.18
Rot. Bonds5

About 4-[1-(5-ethylthiophen-2-yl)ethylamino]benzoic acid

4-[1-(5-ethylthiophen-2-yl)ethylamino]benzoic acid (PubChem CID 61333563) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is 4-[1-(5-ethylthiophen-2-yl)ethylamino]benzoic acid.

Molecular Properties

Compound Name4-[1-(5-ethylthiophen-2-yl)ethylamino]benzoic acid
PubChem CID61333563
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Name4-[1-(5-ethylthiophen-2-yl)ethylamino]benzoic acid
SMILESCCc1ccc(C(C)Nc2ccc(C(=O)O)cc2)s1
InChIInChI=1S/C15H17NO2S/c1-3-13-8-9-14(19-13)10(2)16-12-6-4-11(5-7-12)15(17)18/h4-10,16H,3H2,1-2H3,(H,17,18)
InChIKeyGTXQMRHIEOJLNY-UHFFFAOYSA-N
XLogP4.18
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-(5-ethylthiophen-2-yl)ethylamino]-N,N-dimethylbenzamide
CID 61335120
2-[4-[1-(5-ethylthiophen-2-yl)ethylamino]phenyl]acetamide
CID 61334963
3-[1-(5-ethylthiophen-2-yl)ethylamino]-4-fluorobenzoic acid
CID 61335160
N-[1-(5-ethylthiophen-2-yl)ethyl]-4-methylsulfonylaniline
CID 61335118
N-[4-[1-(5-ethylthiophen-2-yl)ethylamino]-2-methylphenyl]acetamide
CID 61334340
5-[1-(5-ethylthiophen-2-yl)ethylamino]-1-methylpyridin-2-one
CID 61334552
N-[1-(5-ethylthiophen-2-yl)ethyl]naphthalen-2-amine
CID 63425907
4-[[1-(5-ethylthiophen-2-yl)ethyl-methylamino]methyl]benzoic acid
CID 65056142
5-[1-(5-ethylthiophen-2-yl)ethylamino]-2,4-difluorobenzoic acid
CID 61335529
2-[1-(5-ethylthiophen-2-yl)ethylamino]-N-methylpropanamide
CID 61464605
N-[1-(5-ethylthiophen-2-yl)ethyl]-3,4-dimethoxyaniline
CID 61334130
2-(5-ethylthiophen-2-yl)-2-(4-fluoroanilino)acetic acid
CID 62345224

Frequently Asked Questions

What is the IUPAC name of 4-[1-(5-ethylthiophen-2-yl)ethylamino]benzoic acid?
The IUPAC name of 4-[1-(5-ethylthiophen-2-yl)ethylamino]benzoic acid (CID 61333563) is 4-[1-(5-ethylthiophen-2-yl)ethylamino]benzoic acid.
What is the SMILES notation for 4-[1-(5-ethylthiophen-2-yl)ethylamino]benzoic acid?
The canonical SMILES for 4-[1-(5-ethylthiophen-2-yl)ethylamino]benzoic acid is CCc1ccc(C(C)Nc2ccc(C(=O)O)cc2)s1.
What is the InChIKey of 4-[1-(5-ethylthiophen-2-yl)ethylamino]benzoic acid?
The InChIKey is GTXQMRHIEOJLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S/c1-3-13-8-9-14(19-13)10(2)16-12-6-4-11(5-7-12)15(17)18/h4-10,16H,3H2,1-2H3,(H,17,18).
What are the key properties of 4-[1-(5-ethylthiophen-2-yl)ethylamino]benzoic acid?
4-[1-(5-ethylthiophen-2-yl)ethylamino]benzoic acid has a molecular weight of 275.37 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(5-ethylthiophen-2-yl)ethylamino]benzoic acid is sourced from PubChem (CID 61333563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).