3-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-2,2-dimethylpropanoic acid

C13H19NO3S — CID 81367795

IUPAC3-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-2,2-dimethylpropanoic acid
SMILESCCc1cc(C(=O)NCC(C)(C)C(=O)O)sc1C
InChIInChI=1S/C13H19NO3S/c1-5-9-6-10(18-8(9)2)11(15)14-7-13(3,4)12(16)17/h6H,5,7H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyMVMZWEXYZLYFCN-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.46
Rot. Bonds5

About 3-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-2,2-dimethylpropanoic acid

3-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-2,2-dimethylpropanoic acid (PubChem CID 81367795) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 3-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-2,2-dimethylpropanoic acid
PubChem CID81367795
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name3-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-2,2-dimethylpropanoic acid
SMILESCCc1cc(C(=O)NCC(C)(C)C(=O)O)sc1C
InChIInChI=1S/C13H19NO3S/c1-5-9-6-10(18-8(9)2)11(15)14-7-13(3,4)12(16)17/h6H,5,7H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyMVMZWEXYZLYFCN-UHFFFAOYSA-N
XLogP2.46
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-5-ethyl-4-methylthiophene-2-carboxamide
CID 2545956
2-[(5-Methylthiophen-2-yl)formamido]acetic acid
CID 2392412
N-[2-(dimethylamino)ethyl]-5-ethyl-3-thiophenecarboxamide
CID 1247079
5-methyl-N-(3-phenylpropyl)thiophene-2-carboxamide
CID 2225360
N-{[5-(3-hydroxy-3-methyl-1-butyn-1-yl)-2-thienyl]carbonyl}-beta-alanine
CID 899046
2-[4-Methyl-2-[(5-methylthiophene-2-carbonyl)amino]pentyl]sulfanylacetic acid
CID 23316641
3-[(5-Methylthiophen-3-yl)formamido]propanoic acid
CID 173207395
N-benzyl-5-(3-hydroxy-3-methyl-1-butyn-1-yl)-2-thiophenecarboxamide
CID 718062
3-[[5-(Ethylcarbamoyl)-2-methylthiophen-3-yl]sulfonylamino]propanoic acid
CID 6502965
N-cyclopropyl-5-ethyl-4-methylthiophene-2-carboxamide
CID 25641374
(3S*,4S*)-4-isopropyl-1-[(5-methyl-3-thienyl)carbonyl]-3-pyrrolidinecarboxylic acid
CID 72888623
N-(1-acetylpiperidin-4-yl)-4,5-dimethylthiophene-2-carboxamide
CID 45795972

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-2,2-dimethylpropanoic acid (CID 81367795) is 3-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-2,2-dimethylpropanoic acid is CCc1cc(C(=O)NCC(C)(C)C(=O)O)sc1C.
What is the InChIKey of 3-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-2,2-dimethylpropanoic acid?
The InChIKey is MVMZWEXYZLYFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-5-9-6-10(18-8(9)2)11(15)14-7-13(3,4)12(16)17/h6H,5,7H2,1-4H3,(H,14,15)(H,16,17).
What are the key properties of 3-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-2,2-dimethylpropanoic acid?
3-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-2,2-dimethylpropanoic acid has a molecular weight of 269.37 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 81367795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).