3-[2-[(5-ethyl-4-methylthiophene-2-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid

C15H20F3NO5S3 — CID 166422558

IUPAC3-[2-[(5-ethyl-4-methylthiophene-2-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCCc1sc(C(=O)NCCSSCCC(=O)O)cc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C13H19NO3S3.C2HF3O2/c1-3-10-9(2)8-11(20-10)13(17)14-5-7-19-18-6-4-12(15)16;3-2(4,5)1(6)7/h8H,3-7H2,1-2H3,(H,14,17)(H,15,16);(H,6,7)
InChIKeyGVRSGLBFKARARG-UHFFFAOYSA-N
MW447.52 g/mol
LogP3.84
Rot. Bonds9

About 3-[2-[(5-ethyl-4-methylthiophene-2-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid

3-[2-[(5-ethyl-4-methylthiophene-2-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 166422558) has the molecular formula C15H20F3NO5S3 and a molecular weight of 447.52 g/mol. Its IUPAC name is 3-[2-[(5-ethyl-4-methylthiophene-2-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[2-[(5-ethyl-4-methylthiophene-2-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID166422558
Molecular FormulaC15H20F3NO5S3
Molecular Weight447.52 g/mol
Exact Mass447.05
IUPAC Name3-[2-[(5-ethyl-4-methylthiophene-2-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCCc1sc(C(=O)NCCSSCCC(=O)O)cc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C13H19NO3S3.C2HF3O2/c1-3-10-9(2)8-11(20-10)13(17)14-5-7-19-18-6-4-12(15)16;3-2(4,5)1(6)7/h8H,3-7H2,1-2H3,(H,14,17)(H,15,16);(H,6,7)
InChIKeyGVRSGLBFKARARG-UHFFFAOYSA-N
XLogP3.84
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[2-[(5-ethyl-4-methylthiophene-2-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

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2-(5-acetyl-3-thienyl)-N-(2,4,5-trifluorobenzyl)acetamide
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2-(5-acetyl-3-thienyl)-N-(3-thienylmethyl)acetamide
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CID 29086932

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5-ethyl-4-methylthiophene-2-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[2-[(5-ethyl-4-methylthiophene-2-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid (CID 166422558) is 3-[2-[(5-ethyl-4-methylthiophene-2-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[2-[(5-ethyl-4-methylthiophene-2-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[2-[(5-ethyl-4-methylthiophene-2-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid is CCc1sc(C(=O)NCCSSCCC(=O)O)cc1C.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[2-[(5-ethyl-4-methylthiophene-2-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is GVRSGLBFKARARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S3.C2HF3O2/c1-3-10-9(2)8-11(20-10)13(17)14-5-7-19-18-6-4-12(15)16;3-2(4,5)1(6)7/h8H,3-7H2,1-2H3,(H,14,17)(H,15,16);(H,6,7).
What are the key properties of 3-[2-[(5-ethyl-4-methylthiophene-2-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
3-[2-[(5-ethyl-4-methylthiophene-2-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 447.52 g/mol, XLogP of 3.84, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5-ethyl-4-methylthiophene-2-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166422558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).