4-(4-thiophen-2-ylbutylamino)benzoic acid

C15H17NO2S — CID 13079678

IUPAC4-(4-thiophen-2-ylbutylamino)benzoic acid
SMILESO=C(O)c1ccc(NCCCCc2cccs2)cc1
InChIInChI=1S/C15H17NO2S/c17-15(18)12-6-8-13(9-7-12)16-10-2-1-4-14-5-3-11-19-14/h3,5-9,11,16H,1-2,4,10H2,(H,17,18)
InChIKeyJDGRIDYJLADKMB-UHFFFAOYSA-N
MW275.37 g/mol
LogP3.88
Rot. Bonds7

About 4-(4-thiophen-2-ylbutylamino)benzoic acid

4-(4-thiophen-2-ylbutylamino)benzoic acid (PubChem CID 13079678) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is 4-(4-thiophen-2-ylbutylamino)benzoic acid.

Molecular Properties

Compound Name4-(4-thiophen-2-ylbutylamino)benzoic acid
PubChem CID13079678
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Name4-(4-thiophen-2-ylbutylamino)benzoic acid
SMILESO=C(O)c1ccc(NCCCCc2cccs2)cc1
InChIInChI=1S/C15H17NO2S/c17-15(18)12-6-8-13(9-7-12)16-10-2-1-4-14-5-3-11-19-14/h3,5-9,11,16H,1-2,4,10H2,(H,17,18)
InChIKeyJDGRIDYJLADKMB-UHFFFAOYSA-N
XLogP3.88
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(Thiophene-2-amido)benzoic acid
CID 746807
4-[(Thiophen-2-ylmethyl)-amino]-benzoic acid
CID 744861
2-(Thiophene-2-amido)benzoic acid
CID 643302
Ethyl 4-[(thiophen-2-ylacetyl)amino]benzoate
CID 779619
2-(thiophen-3-ylmethylamino)benzoic Acid
CID 1939718
4-Methyl-3-{[(5-methyl-2-thienyl)methyl]amino}benzoic acid
CID 6492093
Propyl 4-{[3-(2-thienyl)acryloyl]amino}benzoate
CID 2166331
4-[[(3-Methyl-2-thienyl)carbonyl]amino]benzoic acid
CID 3236748
4-(2-Thiophen-2-yl-acetylamino)-benzoic acid
CID 649392
ethyl 4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzoate
CID 2329433
4-[(5,5-Dimethyl-8-thiophen-2-yl-5,6-dihydro-naphthalene-2-carbonyl)-amino]-benzoic acid
CID 9887430
4-(2-Thiophen-2-yl-acetylamino)-benzoic acid propyl ester
CID 2273311

Frequently Asked Questions

What is the IUPAC name of 4-(4-thiophen-2-ylbutylamino)benzoic acid?
The IUPAC name of 4-(4-thiophen-2-ylbutylamino)benzoic acid (CID 13079678) is 4-(4-thiophen-2-ylbutylamino)benzoic acid.
What is the SMILES notation for 4-(4-thiophen-2-ylbutylamino)benzoic acid?
The canonical SMILES for 4-(4-thiophen-2-ylbutylamino)benzoic acid is O=C(O)c1ccc(NCCCCc2cccs2)cc1.
What is the InChIKey of 4-(4-thiophen-2-ylbutylamino)benzoic acid?
The InChIKey is JDGRIDYJLADKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S/c17-15(18)12-6-8-13(9-7-12)16-10-2-1-4-14-5-3-11-19-14/h3,5-9,11,16H,1-2,4,10H2,(H,17,18).
What are the key properties of 4-(4-thiophen-2-ylbutylamino)benzoic acid?
4-(4-thiophen-2-ylbutylamino)benzoic acid has a molecular weight of 275.37 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-thiophen-2-ylbutylamino)benzoic acid is sourced from PubChem (CID 13079678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).