4-[2-[(3-methylthiophene-2-carbonyl)amino]ethyl]benzoic acid

C15H15NO3S — CID 43233742

IUPAC4-[2-[(3-methylthiophene-2-carbonyl)amino]ethyl]benzoic acid
SMILESCc1ccsc1C(=O)NCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H15NO3S/c1-10-7-9-20-13(10)14(17)16-8-6-11-2-4-12(5-3-11)15(18)19/h2-5,7,9H,6,8H2,1H3,(H,16,17)(H,18,19)
InChIKeyGRRZLFLOEUPUQM-UHFFFAOYSA-N
MW289.36 g/mol
LogP2.73
Rot. Bonds5

About 4-[2-[(3-methylthiophene-2-carbonyl)amino]ethyl]benzoic acid

4-[2-[(3-methylthiophene-2-carbonyl)amino]ethyl]benzoic acid (PubChem CID 43233742) has the molecular formula C15H15NO3S and a molecular weight of 289.36 g/mol. Its IUPAC name is 4-[2-[(3-methylthiophene-2-carbonyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(3-methylthiophene-2-carbonyl)amino]ethyl]benzoic acid
PubChem CID43233742
Molecular FormulaC15H15NO3S
Molecular Weight289.36 g/mol
Exact Mass289.08
IUPAC Name4-[2-[(3-methylthiophene-2-carbonyl)amino]ethyl]benzoic acid
SMILESCc1ccsc1C(=O)NCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H15NO3S/c1-10-7-9-20-13(10)14(17)16-8-6-11-2-4-12(5-3-11)15(18)19/h2-5,7,9H,6,8H2,1H3,(H,16,17)(H,18,19)
InChIKeyGRRZLFLOEUPUQM-UHFFFAOYSA-N
XLogP2.73
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-methylthiophene-2-carbonyl)amino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[(3-methylthiophene-2-carbonyl)amino]ethyl]benzoic acid (CID 43233742) is 4-[2-[(3-methylthiophene-2-carbonyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(3-methylthiophene-2-carbonyl)amino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[(3-methylthiophene-2-carbonyl)amino]ethyl]benzoic acid is Cc1ccsc1C(=O)NCCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[(3-methylthiophene-2-carbonyl)amino]ethyl]benzoic acid?
The InChIKey is GRRZLFLOEUPUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3S/c1-10-7-9-20-13(10)14(17)16-8-6-11-2-4-12(5-3-11)15(18)19/h2-5,7,9H,6,8H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 4-[2-[(3-methylthiophene-2-carbonyl)amino]ethyl]benzoic acid?
4-[2-[(3-methylthiophene-2-carbonyl)amino]ethyl]benzoic acid has a molecular weight of 289.36 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-methylthiophene-2-carbonyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 43233742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).