2-[3-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoyl]phenyl]acetic acid

C17H19NO3S — CID 146130625

IUPAC2-[3-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoyl]phenyl]acetic acid
SMILESCc1cc(C(C)NC(=O)c2cccc(CC(=O)O)c2)c(C)s1
InChIInChI=1S/C17H19NO3S/c1-10-7-15(12(3)22-10)11(2)18-17(21)14-6-4-5-13(8-14)9-16(19)20/h4-8,11H,9H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyKNUHWIILLIWFOG-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.48
Rot. Bonds5

About 2-[3-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoyl]phenyl]acetic acid

2-[3-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoyl]phenyl]acetic acid (PubChem CID 146130625) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is 2-[3-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoyl]phenyl]acetic acid
PubChem CID146130625
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Name2-[3-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoyl]phenyl]acetic acid
SMILESCc1cc(C(C)NC(=O)c2cccc(CC(=O)O)c2)c(C)s1
InChIInChI=1S/C17H19NO3S/c1-10-7-15(12(3)22-10)11(2)18-17(21)14-6-4-5-13(8-14)9-16(19)20/h4-8,11H,9H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyKNUHWIILLIWFOG-UHFFFAOYSA-N
XLogP3.48
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(aminomethyl)-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]benzamide;hydrochloride
CID 119287416
3-amino-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methylbenzamide
CID 43696642
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-fluoro-3-methylbenzamide
CID 63212879
(2S)-N-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide
CID 51937959
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1H-pyrazole-4-carboxamide
CID 60967175
6-amino-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]pyridine-3-carboxamide
CID 62073045
3-amino-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-4-oxobutanoic acid
CID 64894505
5-(3-aminoprop-1-ynyl)-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]thiophene-3-carboxamide
CID 79691515
N-[(2R)-1-[[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 51937998
N-[(2R)-1-[[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 39167644
4-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]benzoic acid
CID 62217801
1-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-(2-hydroxy-1-phenylethyl)urea
CID 110895795

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoyl]phenyl]acetic acid (CID 146130625) is 2-[3-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoyl]phenyl]acetic acid is Cc1cc(C(C)NC(=O)c2cccc(CC(=O)O)c2)c(C)s1.
What is the InChIKey of 2-[3-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoyl]phenyl]acetic acid?
The InChIKey is KNUHWIILLIWFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-10-7-15(12(3)22-10)11(2)18-17(21)14-6-4-5-13(8-14)9-16(19)20/h4-8,11H,9H2,1-3H3,(H,18,21)(H,19,20).
What are the key properties of 2-[3-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoyl]phenyl]acetic acid?
2-[3-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoyl]phenyl]acetic acid has a molecular weight of 317.41 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoyl]phenyl]acetic acid is sourced from PubChem (CID 146130625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).