2-[[(3-ethylthiophene-2-carbonyl)amino]methyl]butanoic acid

C12H17NO3S — CID 65217931

IUPAC2-[[(3-ethylthiophene-2-carbonyl)amino]methyl]butanoic acid
SMILESCCc1ccsc1C(=O)NCC(CC)C(=O)O
InChIInChI=1S/C12H17NO3S/c1-3-8-5-6-17-10(8)11(14)13-7-9(4-2)12(15)16/h5-6,9H,3-4,7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyWLFDNYVNUQHNHT-UHFFFAOYSA-N
MW255.34 g/mol
LogP2.15
Rot. Bonds6

About 2-[[(3-ethylthiophene-2-carbonyl)amino]methyl]butanoic acid

2-[[(3-ethylthiophene-2-carbonyl)amino]methyl]butanoic acid (PubChem CID 65217931) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 2-[[(3-ethylthiophene-2-carbonyl)amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[(3-ethylthiophene-2-carbonyl)amino]methyl]butanoic acid
PubChem CID65217931
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name2-[[(3-ethylthiophene-2-carbonyl)amino]methyl]butanoic acid
SMILESCCc1ccsc1C(=O)NCC(CC)C(=O)O
InChIInChI=1S/C12H17NO3S/c1-3-8-5-6-17-10(8)11(14)13-7-9(4-2)12(15)16/h5-6,9H,3-4,7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyWLFDNYVNUQHNHT-UHFFFAOYSA-N
XLogP2.15
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(3-ethylthiophene-2-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid
CID 107474524
2-[[(3-bromothiophene-2-carbonyl)amino]methyl]butanoic acid
CID 65218001
3-ethyl-N-(4-hydroxy-2-methylbutyl)thiophene-2-carboxamide
CID 66107939
4-[(3-ethylthiophene-2-carbonyl)amino]-2-methylbutanoic acid
CID 80539115
3-ethyl-N-(2-hydroxy-4,4-dimethylpentyl)thiophene-2-carboxamide
CID 113237947
3-ethyl-N-methylthiophene-2-carboxamide
CID 61341196
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-ethylthiophene-2-carboxamide;hydrochloride
CID 119527260
N-(3-amino-3-phenylpropyl)-3-ethylthiophene-2-carboxamide
CID 80506631
3-ethyl-N-(2-methylprop-2-enyl)thiophene-2-carboxamide
CID 114618465
2-[[(2-thiophen-3-ylacetyl)amino]methyl]butanoic acid
CID 65219165
3-ethyl-N-(1-hydroxypentan-3-yl)thiophene-2-carboxamide
CID 109479175
2-[[(3-bromothiophene-2-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid
CID 107473902

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-ethylthiophene-2-carbonyl)amino]methyl]butanoic acid?
The IUPAC name of 2-[[(3-ethylthiophene-2-carbonyl)amino]methyl]butanoic acid (CID 65217931) is 2-[[(3-ethylthiophene-2-carbonyl)amino]methyl]butanoic acid.
What is the SMILES notation for 2-[[(3-ethylthiophene-2-carbonyl)amino]methyl]butanoic acid?
The canonical SMILES for 2-[[(3-ethylthiophene-2-carbonyl)amino]methyl]butanoic acid is CCc1ccsc1C(=O)NCC(CC)C(=O)O.
What is the InChIKey of 2-[[(3-ethylthiophene-2-carbonyl)amino]methyl]butanoic acid?
The InChIKey is WLFDNYVNUQHNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-3-8-5-6-17-10(8)11(14)13-7-9(4-2)12(15)16/h5-6,9H,3-4,7H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-[[(3-ethylthiophene-2-carbonyl)amino]methyl]butanoic acid?
2-[[(3-ethylthiophene-2-carbonyl)amino]methyl]butanoic acid has a molecular weight of 255.34 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-ethylthiophene-2-carbonyl)amino]methyl]butanoic acid is sourced from PubChem (CID 65217931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).