2-[(2-acetamido-3-methylbutanoyl)amino]-5-ethylthiophene-3-carboxylic acid

C14H20N2O4S — CID 63614151

IUPAC2-[(2-acetamido-3-methylbutanoyl)amino]-5-ethylthiophene-3-carboxylic acid
SMILESCCc1cc(C(=O)O)c(NC(=O)C(NC(C)=O)C(C)C)s1
InChIInChI=1S/C14H20N2O4S/c1-5-9-6-10(14(19)20)13(21-9)16-12(18)11(7(2)3)15-8(4)17/h6-7,11H,5H2,1-4H3,(H,15,17)(H,16,18)(H,19,20)
InChIKeySEWYEWDIVRPXCG-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.11
Rot. Bonds6

About 2-[(2-acetamido-3-methylbutanoyl)amino]-5-ethylthiophene-3-carboxylic acid

2-[(2-acetamido-3-methylbutanoyl)amino]-5-ethylthiophene-3-carboxylic acid (PubChem CID 63614151) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 2-[(2-acetamido-3-methylbutanoyl)amino]-5-ethylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[(2-acetamido-3-methylbutanoyl)amino]-5-ethylthiophene-3-carboxylic acid
PubChem CID63614151
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name2-[(2-acetamido-3-methylbutanoyl)amino]-5-ethylthiophene-3-carboxylic acid
SMILESCCc1cc(C(=O)O)c(NC(=O)C(NC(C)=O)C(C)C)s1
InChIInChI=1S/C14H20N2O4S/c1-5-9-6-10(14(19)20)13(21-9)16-12(18)11(7(2)3)15-8(4)17/h6-7,11H,5H2,1-4H3,(H,15,17)(H,16,18)(H,19,20)
InChIKeySEWYEWDIVRPXCG-UHFFFAOYSA-N
XLogP2.11
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-acetamido-5-ethylthiophene-3-carboxylic acid
CID 21230639
2-(3,3-dimethylbutanoylamino)-5-ethylthiophene-3-carboxylic acid
CID 63615629
2-[(2-acetamido-3-methylbutanoyl)amino]-4-chlorobenzoic acid
CID 43354284
5-ethyl-2-(pyrimidine-5-carbonylamino)thiophene-3-carboxylic acid
CID 102921506
5-ethyl-2-[(3-ethylthiophene-2-carbonyl)amino]thiophene-3-carboxylic acid
CID 63615151
5-ethyl-2-(thiophene-3-carbonylamino)thiophene-3-carboxylic acid
CID 63616182
ethyl 2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-5-ethylthiophene-3-carboxylate
CID 65229431
2-[(2-acetamido-3-methylbutanoyl)amino]-5-methylbenzoic acid
CID 43172076
2-(cyclopropylcarbamoylamino)-5-ethylthiophene-3-carboxylic acid
CID 55249146
2-[(2-chloro-5-hydroxybenzoyl)amino]-5-ethylthiophene-3-carboxylic acid
CID 106500285
5-ethyl-2-[(3-methylthiophene-2-carbonyl)amino]thiophene-3-carboxylic acid
CID 63616189
5-ethyl-2-(1H-pyrazole-4-carbonylamino)thiophene-3-carboxylic acid
CID 63614496

Frequently Asked Questions

What is the IUPAC name of 2-[(2-acetamido-3-methylbutanoyl)amino]-5-ethylthiophene-3-carboxylic acid?
The IUPAC name of 2-[(2-acetamido-3-methylbutanoyl)amino]-5-ethylthiophene-3-carboxylic acid (CID 63614151) is 2-[(2-acetamido-3-methylbutanoyl)amino]-5-ethylthiophene-3-carboxylic acid.
What is the SMILES notation for 2-[(2-acetamido-3-methylbutanoyl)amino]-5-ethylthiophene-3-carboxylic acid?
The canonical SMILES for 2-[(2-acetamido-3-methylbutanoyl)amino]-5-ethylthiophene-3-carboxylic acid is CCc1cc(C(=O)O)c(NC(=O)C(NC(C)=O)C(C)C)s1.
What is the InChIKey of 2-[(2-acetamido-3-methylbutanoyl)amino]-5-ethylthiophene-3-carboxylic acid?
The InChIKey is SEWYEWDIVRPXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-5-9-6-10(14(19)20)13(21-9)16-12(18)11(7(2)3)15-8(4)17/h6-7,11H,5H2,1-4H3,(H,15,17)(H,16,18)(H,19,20).
What are the key properties of 2-[(2-acetamido-3-methylbutanoyl)amino]-5-ethylthiophene-3-carboxylic acid?
2-[(2-acetamido-3-methylbutanoyl)amino]-5-ethylthiophene-3-carboxylic acid has a molecular weight of 312.39 g/mol, XLogP of 2.11, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-acetamido-3-methylbutanoyl)amino]-5-ethylthiophene-3-carboxylic acid is sourced from PubChem (CID 63614151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).