2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-5-ethylthiophene-3-carboxylic acid

C12H16N2O4S2 — CID 63614494

IUPAC2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-5-ethylthiophene-3-carboxylic acid
SMILESCCc1cc(C(=O)O)c(NC(=O)CCSCC(N)=O)s1
InChIInChI=1S/C12H16N2O4S2/c1-2-7-5-8(12(17)18)11(20-7)14-10(16)3-4-19-6-9(13)15/h5H,2-4,6H2,1H3,(H2,13,15)(H,14,16)(H,17,18)
InChIKeyHRLNRUWPCGUDAE-UHFFFAOYSA-N
MW316.40 g/mol
LogP1.56
Rot. Bonds8

About 2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-5-ethylthiophene-3-carboxylic acid

2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-5-ethylthiophene-3-carboxylic acid (PubChem CID 63614494) has the molecular formula C12H16N2O4S2 and a molecular weight of 316.40 g/mol. Its IUPAC name is 2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-5-ethylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-5-ethylthiophene-3-carboxylic acid
PubChem CID63614494
Molecular FormulaC12H16N2O4S2
Molecular Weight316.40 g/mol
Exact Mass316.06
IUPAC Name2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-5-ethylthiophene-3-carboxylic acid
SMILESCCc1cc(C(=O)O)c(NC(=O)CCSCC(N)=O)s1
InChIInChI=1S/C12H16N2O4S2/c1-2-7-5-8(12(17)18)11(20-7)14-10(16)3-4-19-6-9(13)15/h5H,2-4,6H2,1H3,(H2,13,15)(H,14,16)(H,17,18)
InChIKeyHRLNRUWPCGUDAE-UHFFFAOYSA-N
XLogP1.56
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3-ethoxypropanoylamino)-5-ethylthiophene-3-carboxylic acid
CID 63614331
2-acetamido-5-ethylthiophene-3-carboxylic acid
CID 21230639
2-(3,3-dimethylbutanoylamino)-5-ethylthiophene-3-carboxylic acid
CID 63615629
5-ethyl-2-[(3-ethylthiophene-2-carbonyl)amino]thiophene-3-carboxylic acid
CID 63615151
5-ethyl-2-[[2-[2-hydroxyethyl(methyl)amino]acetyl]amino]thiophene-3-carboxylic acid
CID 28865516
2-(cyclopropylcarbamoylamino)-5-ethylthiophene-3-carboxylic acid
CID 55249146
5-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-2-hydroxybenzoic acid
CID 43353116
2-(3,3-dimethylbutanoylamino)-5-ethylthiophene-3-carboxamide
CID 35523946
5-ethyl-2-(thiophene-3-carbonylamino)thiophene-3-carboxylic acid
CID 63616182
2-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]-5-ethylthiophene-3-carboxylic acid
CID 63615849
5-ethyl-2-[[2-(4-ethylphenoxy)acetyl]amino]thiophene-3-carboxylic acid
CID 28858997
2-[[2-(4-chlorophenoxy)acetyl]amino]-5-ethylthiophene-3-carboxylic acid
CID 28858939

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-5-ethylthiophene-3-carboxylic acid?
The IUPAC name of 2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-5-ethylthiophene-3-carboxylic acid (CID 63614494) is 2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-5-ethylthiophene-3-carboxylic acid.
What is the SMILES notation for 2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-5-ethylthiophene-3-carboxylic acid?
The canonical SMILES for 2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-5-ethylthiophene-3-carboxylic acid is CCc1cc(C(=O)O)c(NC(=O)CCSCC(N)=O)s1.
What is the InChIKey of 2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-5-ethylthiophene-3-carboxylic acid?
The InChIKey is HRLNRUWPCGUDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S2/c1-2-7-5-8(12(17)18)11(20-7)14-10(16)3-4-19-6-9(13)15/h5H,2-4,6H2,1H3,(H2,13,15)(H,14,16)(H,17,18).
What are the key properties of 2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-5-ethylthiophene-3-carboxylic acid?
2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-5-ethylthiophene-3-carboxylic acid has a molecular weight of 316.40 g/mol, XLogP of 1.56, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-5-ethylthiophene-3-carboxylic acid is sourced from PubChem (CID 63614494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).