2-[5-[(3-ethylanilino)methyl]thiophen-2-yl]acetic acid

C15H17NO2S — CID 82894842

IUPAC2-[5-[(3-ethylanilino)methyl]thiophen-2-yl]acetic acid
SMILESCCc1cccc(NCc2ccc(CC(=O)O)s2)c1
InChIInChI=1S/C15H17NO2S/c1-2-11-4-3-5-12(8-11)16-10-14-7-6-13(19-14)9-15(17)18/h3-8,16H,2,9-10H2,1H3,(H,17,18)
InChIKeyVBTGQZQTPPLUJA-UHFFFAOYSA-N
MW275.37 g/mol
LogP3.55
Rot. Bonds6

About 2-[5-[(3-ethylanilino)methyl]thiophen-2-yl]acetic acid

2-[5-[(3-ethylanilino)methyl]thiophen-2-yl]acetic acid (PubChem CID 82894842) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is 2-[5-[(3-ethylanilino)methyl]thiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[(3-ethylanilino)methyl]thiophen-2-yl]acetic acid
PubChem CID82894842
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Name2-[5-[(3-ethylanilino)methyl]thiophen-2-yl]acetic acid
SMILESCCc1cccc(NCc2ccc(CC(=O)O)s2)c1
InChIInChI=1S/C15H17NO2S/c1-2-11-4-3-5-12(8-11)16-10-14-7-6-13(19-14)9-15(17)18/h3-8,16H,2,9-10H2,1H3,(H,17,18)
InChIKeyVBTGQZQTPPLUJA-UHFFFAOYSA-N
XLogP3.55
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5-[[3-[(dimethylamino)methyl]anilino]methyl]thiophen-2-yl]acetic acid
CID 82886893
5-[(3-ethylanilino)methyl]thiophene-3-carboxamide
CID 79606559
2-[3-[[(5-ethylthiophen-2-yl)methylamino]methyl]phenyl]acetic acid
CID 22246758
2-[5-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]thiophen-2-yl]acetic acid
CID 82886276
4-[(3-ethylanilino)methyl]-2-fluorobenzoic acid
CID 106699642
3-(3-chloropropyl)-N-[(5-ethylthiophen-2-yl)methyl]aniline
CID 113397854
2-[3-[[2-(2-cyanopropan-2-yl)-1,3-thiazol-5-yl]methylamino]phenyl]acetic acid
CID 166263790
2-[5-[[(6-ethoxy-3-pyridinyl)amino]methyl]thiophen-2-yl]acetic acid
CID 82885833
N-[2-[(3-ethylanilino)methyl]phenyl]acetamide
CID 66386234
2-[5-[(4-propan-2-yloxyanilino)methyl]thiophen-2-yl]acetic acid
CID 82886527
2-[5-[[4-(cyanomethyl)anilino]methyl]thiophen-2-yl]acetic acid
CID 82894491
4-[(3-ethylanilino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103236150

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3-ethylanilino)methyl]thiophen-2-yl]acetic acid?
The IUPAC name of 2-[5-[(3-ethylanilino)methyl]thiophen-2-yl]acetic acid (CID 82894842) is 2-[5-[(3-ethylanilino)methyl]thiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[(3-ethylanilino)methyl]thiophen-2-yl]acetic acid?
The canonical SMILES for 2-[5-[(3-ethylanilino)methyl]thiophen-2-yl]acetic acid is CCc1cccc(NCc2ccc(CC(=O)O)s2)c1.
What is the InChIKey of 2-[5-[(3-ethylanilino)methyl]thiophen-2-yl]acetic acid?
The InChIKey is VBTGQZQTPPLUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S/c1-2-11-4-3-5-12(8-11)16-10-14-7-6-13(19-14)9-15(17)18/h3-8,16H,2,9-10H2,1H3,(H,17,18).
What are the key properties of 2-[5-[(3-ethylanilino)methyl]thiophen-2-yl]acetic acid?
2-[5-[(3-ethylanilino)methyl]thiophen-2-yl]acetic acid has a molecular weight of 275.37 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3-ethylanilino)methyl]thiophen-2-yl]acetic acid is sourced from PubChem (CID 82894842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).