4-[3-[(5-ethylthiophen-2-yl)methylamino]-3-oxopropyl]benzoic acid

C17H19NO3S — CID 119181228

IUPAC4-[3-[(5-ethylthiophen-2-yl)methylamino]-3-oxopropyl]benzoic acid
SMILESCCc1ccc(CNC(=O)CCc2ccc(C(=O)O)cc2)s1
InChIInChI=1S/C17H19NO3S/c1-2-14-8-9-15(22-14)11-18-16(19)10-5-12-3-6-13(7-4-12)17(20)21/h3-4,6-9H,2,5,10-11H2,1H3,(H,18,19)(H,20,21)
InChIKeyZFPPSRBSXWUBNT-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.26
Rot. Bonds7

About 4-[3-[(5-ethylthiophen-2-yl)methylamino]-3-oxopropyl]benzoic acid

4-[3-[(5-ethylthiophen-2-yl)methylamino]-3-oxopropyl]benzoic acid (PubChem CID 119181228) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is 4-[3-[(5-ethylthiophen-2-yl)methylamino]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[(5-ethylthiophen-2-yl)methylamino]-3-oxopropyl]benzoic acid
PubChem CID119181228
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Name4-[3-[(5-ethylthiophen-2-yl)methylamino]-3-oxopropyl]benzoic acid
SMILESCCc1ccc(CNC(=O)CCc2ccc(C(=O)O)cc2)s1
InChIInChI=1S/C17H19NO3S/c1-2-14-8-9-15(22-14)11-18-16(19)10-5-12-3-6-13(7-4-12)17(20)21/h3-4,6-9H,2,5,10-11H2,1H3,(H,18,19)(H,20,21)
InChIKeyZFPPSRBSXWUBNT-UHFFFAOYSA-N
XLogP3.26
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-[(5-methylthiophen-2-yl)methylamino]-3-oxopropyl]benzoic acid
CID 119180358
4-[3-(ethylamino)-3-oxopropyl]benzoic acid
CID 83796764
4-[3-[(2-methyl-1,3-oxazol-4-yl)methylamino]-3-oxopropyl]benzoic acid
CID 146143246
4-[3-[(3-ethyl-1,2-oxazol-5-yl)methylamino]-3-oxopropyl]benzoic acid
CID 75469101
4-[3-(2-ethylsulfonylethylamino)-3-oxopropyl]benzoic acid
CID 119184166
4-[[(5-ethylthiophene-2-carbonyl)amino]methyl]benzoic acid
CID 43358625
4-[2-(butanoylamino)ethyl]benzoic acid
CID 43665716
4-[3-[2-(5-bromothiophen-2-yl)ethylamino]-3-oxopropyl]benzoic acid
CID 119182566
5-[[[2-[3-(4-methylphenyl)propanoylamino]acetyl]amino]methyl]thiophene-2-carboxylic acid
CID 122110702
2-[2-[(5-ethylthiophen-2-yl)methylamino]-2-oxoethoxy]acetic acid
CID 106003719
N-[(5-ethylthiophen-2-yl)methyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
CID 46466275
5-[[3-[4-(methylsulfamoyl)phenyl]propanoylamino]methyl]thiophene-2-carboxylic acid
CID 122110930

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(5-ethylthiophen-2-yl)methylamino]-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-[(5-ethylthiophen-2-yl)methylamino]-3-oxopropyl]benzoic acid (CID 119181228) is 4-[3-[(5-ethylthiophen-2-yl)methylamino]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-[(5-ethylthiophen-2-yl)methylamino]-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-[(5-ethylthiophen-2-yl)methylamino]-3-oxopropyl]benzoic acid is CCc1ccc(CNC(=O)CCc2ccc(C(=O)O)cc2)s1.
What is the InChIKey of 4-[3-[(5-ethylthiophen-2-yl)methylamino]-3-oxopropyl]benzoic acid?
The InChIKey is ZFPPSRBSXWUBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-2-14-8-9-15(22-14)11-18-16(19)10-5-12-3-6-13(7-4-12)17(20)21/h3-4,6-9H,2,5,10-11H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 4-[3-[(5-ethylthiophen-2-yl)methylamino]-3-oxopropyl]benzoic acid?
4-[3-[(5-ethylthiophen-2-yl)methylamino]-3-oxopropyl]benzoic acid has a molecular weight of 317.41 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(5-ethylthiophen-2-yl)methylamino]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 119181228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).