3-[1-(5-ethylthiophen-2-yl)ethylamino]-4-fluorobenzoic acid

C15H16FNO2S — CID 61335160

IUPAC3-[1-(5-ethylthiophen-2-yl)ethylamino]-4-fluorobenzoic acid
SMILESCCc1ccc(C(C)Nc2cc(C(=O)O)ccc2F)s1
InChIInChI=1S/C15H16FNO2S/c1-3-11-5-7-14(20-11)9(2)17-13-8-10(15(18)19)4-6-12(13)16/h4-9,17H,3H2,1-2H3,(H,18,19)
InChIKeyLYDVDUMSCFCZCW-UHFFFAOYSA-N
MW293.36 g/mol
LogP4.32
Rot. Bonds5

About 3-[1-(5-ethylthiophen-2-yl)ethylamino]-4-fluorobenzoic acid

3-[1-(5-ethylthiophen-2-yl)ethylamino]-4-fluorobenzoic acid (PubChem CID 61335160) has the molecular formula C15H16FNO2S and a molecular weight of 293.36 g/mol. Its IUPAC name is 3-[1-(5-ethylthiophen-2-yl)ethylamino]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[1-(5-ethylthiophen-2-yl)ethylamino]-4-fluorobenzoic acid
PubChem CID61335160
Molecular FormulaC15H16FNO2S
Molecular Weight293.36 g/mol
Exact Mass293.09
IUPAC Name3-[1-(5-ethylthiophen-2-yl)ethylamino]-4-fluorobenzoic acid
SMILESCCc1ccc(C(C)Nc2cc(C(=O)O)ccc2F)s1
InChIInChI=1S/C15H16FNO2S/c1-3-11-5-7-14(20-11)9(2)17-13-8-10(15(18)19)4-6-12(13)16/h4-9,17H,3H2,1-2H3,(H,18,19)
InChIKeyLYDVDUMSCFCZCW-UHFFFAOYSA-N
XLogP4.32
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[1-(5-ethylthiophen-2-yl)ethylamino]-2,4-difluorobenzoic acid
CID 61335529
4-[1-(5-ethylthiophen-2-yl)ethylamino]benzoic acid
CID 61333563
3-fluoro-4-[1-(5-methylthiophen-2-yl)ethylamino]benzoic acid
CID 55108031
4-fluoro-3-[1-(4-methoxyphenyl)ethylamino]benzoic acid
CID 43728187
3-(1,1-difluoropropan-2-ylamino)-4-fluorobenzoic acid
CID 102868800
3-bromo-N-[1-(5-ethylthiophen-2-yl)ethyl]-4-fluoroaniline
CID 104775686
N-[1-(5-ethylthiophen-2-yl)ethyl]-3-fluoro-2-iodoaniline
CID 114258374
2-bromo-N-[1-(5-ethylthiophen-2-yl)ethyl]-5-fluoroaniline
CID 107633198
2,6-dichloro-N-[1-(5-ethylthiophen-2-yl)ethyl]-4-fluoroaniline
CID 83078059
3-[1-(4-cyanophenyl)ethylamino]-4-fluorobenzoic acid
CID 43728169
4-fluoro-3-[1-(2-hydroxy-4-methylphenyl)ethylamino]benzoic acid
CID 43728017
4-fluoro-3-[(5-methylthiophen-2-yl)methylamino]benzoic acid
CID 43728031

Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-ethylthiophen-2-yl)ethylamino]-4-fluorobenzoic acid?
The IUPAC name of 3-[1-(5-ethylthiophen-2-yl)ethylamino]-4-fluorobenzoic acid (CID 61335160) is 3-[1-(5-ethylthiophen-2-yl)ethylamino]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[1-(5-ethylthiophen-2-yl)ethylamino]-4-fluorobenzoic acid?
The canonical SMILES for 3-[1-(5-ethylthiophen-2-yl)ethylamino]-4-fluorobenzoic acid is CCc1ccc(C(C)Nc2cc(C(=O)O)ccc2F)s1.
What is the InChIKey of 3-[1-(5-ethylthiophen-2-yl)ethylamino]-4-fluorobenzoic acid?
The InChIKey is LYDVDUMSCFCZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO2S/c1-3-11-5-7-14(20-11)9(2)17-13-8-10(15(18)19)4-6-12(13)16/h4-9,17H,3H2,1-2H3,(H,18,19).
What are the key properties of 3-[1-(5-ethylthiophen-2-yl)ethylamino]-4-fluorobenzoic acid?
3-[1-(5-ethylthiophen-2-yl)ethylamino]-4-fluorobenzoic acid has a molecular weight of 293.36 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-ethylthiophen-2-yl)ethylamino]-4-fluorobenzoic acid is sourced from PubChem (CID 61335160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).