4-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylthiophene-2-carboxylic acid

C11H13NO3S2 — CID 79149156

IUPAC4-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylthiophene-2-carboxylic acid
SMILESC=CCNC(=O)C(C)Sc1csc(C(=O)O)c1
InChIInChI=1S/C11H13NO3S2/c1-3-4-12-10(13)7(2)17-8-5-9(11(14)15)16-6-8/h3,5-7H,1,4H2,2H3,(H,12,13)(H,14,15)
InChIKeyTXLJCRNDMSWJLR-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.23
Rot. Bonds6

About 4-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylthiophene-2-carboxylic acid

4-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylthiophene-2-carboxylic acid (PubChem CID 79149156) has the molecular formula C11H13NO3S2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 4-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylthiophene-2-carboxylic acid
PubChem CID79149156
Molecular FormulaC11H13NO3S2
Molecular Weight271.36 g/mol
Exact Mass271.03
IUPAC Name4-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylthiophene-2-carboxylic acid
SMILESC=CCNC(=O)C(C)Sc1csc(C(=O)O)c1
InChIInChI=1S/C11H13NO3S2/c1-3-4-12-10(13)7(2)17-8-5-9(11(14)15)16-6-8/h3,5-7H,1,4H2,2H3,(H,12,13)(H,14,15)
InChIKeyTXLJCRNDMSWJLR-UHFFFAOYSA-N
XLogP2.23
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]sulfanylthiophene-2-carboxylic acid
CID 79149512
4-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylpyridine-2-carboxylic acid
CID 79554308
4-[1-(cyclopropylamino)-1-oxopropan-2-yl]sulfanylthiophene-2-carboxylic acid
CID 79139170
4-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]sulfanylthiophene-2-carboxylic acid
CID 79149425
4-[1-(dimethylamino)-1-oxopropan-2-yl]sulfanylthiophene-2-carboxylic acid
CID 79140339
2-(3-aminophenyl)sulfanyl-N-prop-2-enylpropanamide
CID 79134025
2-(3,4-dimethoxyphenyl)sulfanyl-N-prop-2-enylpropanamide
CID 43885751
2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-N-prop-2-enylpropanamide
CID 43117446
4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylthiophene-2-carboxylic acid
CID 79149760
4-(2-methylpropylsulfanyl)thiophene-2-carboxylic acid
CID 79149154
2-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylpropanoic acid
CID 43086545
2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]-N-prop-2-enylpropanamide
CID 43117478

Frequently Asked Questions

What is the IUPAC name of 4-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylthiophene-2-carboxylic acid?
The IUPAC name of 4-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylthiophene-2-carboxylic acid (CID 79149156) is 4-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylthiophene-2-carboxylic acid is C=CCNC(=O)C(C)Sc1csc(C(=O)O)c1.
What is the InChIKey of 4-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylthiophene-2-carboxylic acid?
The InChIKey is TXLJCRNDMSWJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S2/c1-3-4-12-10(13)7(2)17-8-5-9(11(14)15)16-6-8/h3,5-7H,1,4H2,2H3,(H,12,13)(H,14,15).
What are the key properties of 4-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylthiophene-2-carboxylic acid?
4-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylthiophene-2-carboxylic acid has a molecular weight of 271.36 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylthiophene-2-carboxylic acid is sourced from PubChem (CID 79149156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).