4-[(4-fluoro-N-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid

C14H14FNO2S — CID 80727166

IUPAC4-[(4-fluoro-N-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CN(C)c1ccc(F)cc1
InChIInChI=1S/C14H14FNO2S/c1-9-10(7-13(19-9)14(17)18)8-16(2)12-5-3-11(15)4-6-12/h3-7H,8H2,1-2H3,(H,17,18)
InChIKeyIXLPRVWGAPZUTI-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.53
Rot. Bonds4

About 4-[(4-fluoro-N-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid

4-[(4-fluoro-N-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid (PubChem CID 80727166) has the molecular formula C14H14FNO2S and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-[(4-fluoro-N-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[(4-fluoro-N-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid
PubChem CID80727166
Molecular FormulaC14H14FNO2S
Molecular Weight279.34 g/mol
Exact Mass279.07
IUPAC Name4-[(4-fluoro-N-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CN(C)c1ccc(F)cc1
InChIInChI=1S/C14H14FNO2S/c1-9-10(7-13(19-9)14(17)18)8-16(2)12-5-3-11(15)4-6-12/h3-7H,8H2,1-2H3,(H,17,18)
InChIKeyIXLPRVWGAPZUTI-UHFFFAOYSA-N
XLogP3.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(Thiophen-2-ylmethyl)-amino]-benzoic acid
CID 744861
2-(N-methylthiophene-2-amido)benzoic acid
CID 750789
4-[[(3-Methyl-2-thienyl)carbonyl]amino]benzoic acid
CID 3236748
4-{[2-(Thiophen-2-yl)ethyl]amino}benzoic acid
CID 13079685
2-[(5-Methylthiophen-2-yl)methylamino]benzoic acid
CID 6492092
4-{[4-(Thiophen-2-YL)butyl]amino}benzoic acid
CID 13079678
4-[3-(5-Octylthiophen-2-yl)propylamino]benzoic acid
CID 44278626
4-(12-Thiophen-2-yldodecylamino)benzoic acid
CID 44279007
4-[(5-Octylthiophen-2-yl)methylamino]benzoic acid
CID 44278679
4-[[(E)-12-thiophen-2-yldodec-11-enyl]amino]benzoic acid
CID 44278738
4-(6-Thiophen-2-ylhexylamino)benzoic acid
CID 44278882
4-[(4-Fluorophenyl)sulfonyl-(thiophen-2-ylmethyl)amino]benzoic acid
CID 145989444

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluoro-N-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid?
The IUPAC name of 4-[(4-fluoro-N-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid (CID 80727166) is 4-[(4-fluoro-N-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[(4-fluoro-N-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[(4-fluoro-N-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid is Cc1sc(C(=O)O)cc1CN(C)c1ccc(F)cc1.
What is the InChIKey of 4-[(4-fluoro-N-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid?
The InChIKey is IXLPRVWGAPZUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO2S/c1-9-10(7-13(19-9)14(17)18)8-16(2)12-5-3-11(15)4-6-12/h3-7H,8H2,1-2H3,(H,17,18).
What are the key properties of 4-[(4-fluoro-N-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid?
4-[(4-fluoro-N-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid has a molecular weight of 279.34 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluoro-N-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 80727166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).