3-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-4-methylthiophene-2-carboxylic acid

C11H14N2O4S2 — CID 114914797

IUPAC3-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-4-methylthiophene-2-carboxylic acid
SMILESCc1csc(C(=O)O)c1NC(=O)CCSCC(N)=O
InChIInChI=1S/C11H14N2O4S2/c1-6-4-19-10(11(16)17)9(6)13-8(15)2-3-18-5-7(12)14/h4H,2-3,5H2,1H3,(H2,12,14)(H,13,15)(H,16,17)
InChIKeyVWXNYKJMVVEQJZ-UHFFFAOYSA-N
MW302.38 g/mol
LogP1.30
Rot. Bonds7

About 3-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-4-methylthiophene-2-carboxylic acid

3-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-4-methylthiophene-2-carboxylic acid (PubChem CID 114914797) has the molecular formula C11H14N2O4S2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 3-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-4-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-4-methylthiophene-2-carboxylic acid
PubChem CID114914797
Molecular FormulaC11H14N2O4S2
Molecular Weight302.38 g/mol
Exact Mass302.04
IUPAC Name3-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-4-methylthiophene-2-carboxylic acid
SMILESCc1csc(C(=O)O)c1NC(=O)CCSCC(N)=O
InChIInChI=1S/C11H14N2O4S2/c1-6-4-19-10(11(16)17)9(6)13-8(15)2-3-18-5-7(12)14/h4H,2-3,5H2,1H3,(H2,12,14)(H,13,15)(H,16,17)
InChIKeyVWXNYKJMVVEQJZ-UHFFFAOYSA-N
XLogP1.30
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 51.30
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

3-[(2-butylsulfanylacetyl)amino]-4-methylthiophene-2-carboxylic acid
CID 114915023
4-methyl-3-[(2-propan-2-ylsulfanylacetyl)amino]thiophene-2-carboxylic acid
CID 114914709
3-[[2-(dimethylamino)acetyl]amino]-4-methylthiophene-2-carboxylic acid
CID 114914681
3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-4-methylthiophene-2-carboxylic acid
CID 114915102
4-methyl-3-[3-[(2-methylcyclopropanecarbonyl)amino]propanoylamino]thiophene-2-carboxylic acid
CID 114915014
3-[[2-(4-chlorophenyl)acetyl]amino]-4-methylthiophene-2-carboxylic acid
CID 114914845
3-[2-(carbamoylamino)propanoylamino]-4-methylthiophene-2-carboxylic acid
CID 114914665
3-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-4-methylthiophene-2-carboxylic acid
CID 114914874
5-[(2-methoxycarbonyl-4-methylthiophen-3-yl)amino]-5-oxopentanoic acid
CID 114915310
4-methyl-3-[(3-methyl-2-propan-2-ylbutanoyl)amino]thiophene-2-carboxylic acid
CID 114282186
2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-5-ethylthiophene-3-carboxylic acid
CID 63614494
3-[(3,5-dimethylbenzoyl)amino]-4-methylthiophene-2-carboxylic acid
CID 114914554

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-4-methylthiophene-2-carboxylic acid?
The IUPAC name of 3-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-4-methylthiophene-2-carboxylic acid (CID 114914797) is 3-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-4-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-4-methylthiophene-2-carboxylic acid?
The canonical SMILES for 3-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-4-methylthiophene-2-carboxylic acid is Cc1csc(C(=O)O)c1NC(=O)CCSCC(N)=O.
What is the InChIKey of 3-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-4-methylthiophene-2-carboxylic acid?
The InChIKey is VWXNYKJMVVEQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4S2/c1-6-4-19-10(11(16)17)9(6)13-8(15)2-3-18-5-7(12)14/h4H,2-3,5H2,1H3,(H2,12,14)(H,13,15)(H,16,17).
What are the key properties of 3-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-4-methylthiophene-2-carboxylic acid?
3-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-4-methylthiophene-2-carboxylic acid has a molecular weight of 302.38 g/mol, XLogP of 1.30, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-4-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 114914797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).