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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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).