5-[4-[butyl(methyl)amino]-3-cyanophenyl]thiophene-2-carboxylic acid

C17H18N2O2S — CID 11702406

IUPAC5-[4-[butyl(methyl)amino]-3-cyanophenyl]thiophene-2-carboxylic acid
SMILESCCCCN(C)c1ccc(-c2ccc(C(=O)O)s2)cc1C#N
InChIInChI=1S/C17H18N2O2S/c1-3-4-9-19(2)14-6-5-12(10-13(14)11-18)15-7-8-16(22-15)17(20)21/h5-8,10H,3-4,9H2,1-2H3,(H,20,21)
InChIKeyPPHIBMHSMQFSRB-UHFFFAOYSA-N
MW314.41 g/mol
LogP4.22
Rot. Bonds6

About 5-[4-[butyl(methyl)amino]-3-cyanophenyl]thiophene-2-carboxylic acid

5-[4-[butyl(methyl)amino]-3-cyanophenyl]thiophene-2-carboxylic acid (PubChem CID 11702406) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is 5-[4-[butyl(methyl)amino]-3-cyanophenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-[butyl(methyl)amino]-3-cyanophenyl]thiophene-2-carboxylic acid
PubChem CID11702406
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name5-[4-[butyl(methyl)amino]-3-cyanophenyl]thiophene-2-carboxylic acid
SMILESCCCCN(C)c1ccc(-c2ccc(C(=O)O)s2)cc1C#N
InChIInChI=1S/C17H18N2O2S/c1-3-4-9-19(2)14-6-5-12(10-13(14)11-18)15-7-8-16(22-15)17(20)21/h5-8,10H,3-4,9H2,1-2H3,(H,20,21)
InChIKeyPPHIBMHSMQFSRB-UHFFFAOYSA-N
XLogP4.22
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-Methylthiophen-2-yl)methylamino]benzoic acid
CID 6492092
5-[3-[(2S)-1-(4-hexanoylphenyl)-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid
CID 11855870
4-[3-(5-Octylthiophen-2-yl)propylamino]benzoic acid
CID 44278626
3-[Methyl-(3-methyl-benzoyl)-amino]-5-phenyl-thiophene-2-carboxylic acid
CID 503529
4-[(5-Octylthiophen-2-yl)methylamino]benzoic acid
CID 44278679
3-[5-[Methyl-(3-methylphenyl)carbamoyl]thiophen-2-yl]benzoic acid
CID 118716548
4-[(3E)-3-[[5-(4-cyanophenyl)thiophen-2-yl]methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid
CID 172463316
2-Cyano-3-(5-(4-(dibutylamino)phenyl)thiophen-2-yl)acrylic acid
CID 90269034
5-[5-Fluoro-2-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxylic acid
CID 18176658
5-[4-[4-(Dimethylamino)phenyl]-3-isocyanophenyl]-3-fluorothiophene-2-carboxylic acid
CID 57545114
5-[3-[(2S)-1-[4-(1-fluorohexyl)phenyl]-4-oxoazetidin-2-yl]propyl]thiophene-2-carboxylic acid
CID 57829367
5-[3-[(2S)-1-[4-(1,1-difluorohexyl)phenyl]-4-oxoazetidin-2-yl]propyl]thiophene-2-carboxylic acid
CID 57829376

Frequently Asked Questions

What is the IUPAC name of 5-[4-[butyl(methyl)amino]-3-cyanophenyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[4-[butyl(methyl)amino]-3-cyanophenyl]thiophene-2-carboxylic acid (CID 11702406) is 5-[4-[butyl(methyl)amino]-3-cyanophenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[4-[butyl(methyl)amino]-3-cyanophenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[4-[butyl(methyl)amino]-3-cyanophenyl]thiophene-2-carboxylic acid is CCCCN(C)c1ccc(-c2ccc(C(=O)O)s2)cc1C#N.
What is the InChIKey of 5-[4-[butyl(methyl)amino]-3-cyanophenyl]thiophene-2-carboxylic acid?
The InChIKey is PPHIBMHSMQFSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-3-4-9-19(2)14-6-5-12(10-13(14)11-18)15-7-8-16(22-15)17(20)21/h5-8,10H,3-4,9H2,1-2H3,(H,20,21).
What are the key properties of 5-[4-[butyl(methyl)amino]-3-cyanophenyl]thiophene-2-carboxylic acid?
5-[4-[butyl(methyl)amino]-3-cyanophenyl]thiophene-2-carboxylic acid has a molecular weight of 314.41 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[butyl(methyl)amino]-3-cyanophenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 11702406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).