3-[2-[(4-chlorothieno[2,3-c]pyridine-2-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid

C15H14ClF3N2O5S3 — CID 166424955

IUPAC3-[2-[(4-chlorothieno[2,3-c]pyridine-2-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CCSSCCNC(=O)c1cc2c(Cl)cncc2s1
InChIInChI=1S/C13H13ClN2O3S3.C2HF3O2/c14-9-6-15-7-11-8(9)5-10(22-11)13(19)16-2-4-21-20-3-1-12(17)18;3-2(4,5)1(6)7/h5-7H,1-4H2,(H,16,19)(H,17,18);(H,6,7)
InChIKeyQQTTVQYHHGVXEM-UHFFFAOYSA-N
MW490.93 g/mol
LogP4.17
Rot. Bonds8

About 3-[2-[(4-chlorothieno[2,3-c]pyridine-2-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid

3-[2-[(4-chlorothieno[2,3-c]pyridine-2-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 166424955) has the molecular formula C15H14ClF3N2O5S3 and a molecular weight of 490.93 g/mol. Its IUPAC name is 3-[2-[(4-chlorothieno[2,3-c]pyridine-2-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[2-[(4-chlorothieno[2,3-c]pyridine-2-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID166424955
Molecular FormulaC15H14ClF3N2O5S3
Molecular Weight490.93 g/mol
Exact Mass489.97
IUPAC Name3-[2-[(4-chlorothieno[2,3-c]pyridine-2-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CCSSCCNC(=O)c1cc2c(Cl)cncc2s1
InChIInChI=1S/C13H13ClN2O3S3.C2HF3O2/c14-9-6-15-7-11-8(9)5-10(22-11)13(19)16-2-4-21-20-3-1-12(17)18;3-2(4,5)1(6)7/h5-7H,1-4H2,(H,16,19)(H,17,18);(H,6,7)
InChIKeyQQTTVQYHHGVXEM-UHFFFAOYSA-N
XLogP4.17
TPSA116.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.93
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[(5-methylpyridine-3-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 167879358
3-[2-[[5-(difluoromethyl)pyridine-3-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 166424852
3-[2-[(2-chloro-4-fluorobenzoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 167885696
4-chloro-N-methylthieno[2,3-c]pyridine-2-carboxamide
CID 139916052
3-[2-[(4-hydroxy-3,5-dimethylbenzoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 167966827
3-[2-[[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 166422389
3-[2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 166422793
3-[2-[(8-hydroxynaphthalene-2-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 166422391
3-[2-[(4-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 166425022
3-[2-(2-ethylbutanoylamino)ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 166331110
3-[2-(pyrazolo[1,5-a]pyrimidine-6-carbonylamino)ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 167844359
3-[2-[(2-pyridin-3-yl-1,3-thiazole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid
CID 167987437

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-chlorothieno[2,3-c]pyridine-2-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[2-[(4-chlorothieno[2,3-c]pyridine-2-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid (CID 166424955) is 3-[2-[(4-chlorothieno[2,3-c]pyridine-2-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[2-[(4-chlorothieno[2,3-c]pyridine-2-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[2-[(4-chlorothieno[2,3-c]pyridine-2-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)CCSSCCNC(=O)c1cc2c(Cl)cncc2s1.
What is the InChIKey of 3-[2-[(4-chlorothieno[2,3-c]pyridine-2-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is QQTTVQYHHGVXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3S3.C2HF3O2/c14-9-6-15-7-11-8(9)5-10(22-11)13(19)16-2-4-21-20-3-1-12(17)18;3-2(4,5)1(6)7/h5-7H,1-4H2,(H,16,19)(H,17,18);(H,6,7).
What are the key properties of 3-[2-[(4-chlorothieno[2,3-c]pyridine-2-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
3-[2-[(4-chlorothieno[2,3-c]pyridine-2-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 490.93 g/mol, XLogP of 4.17, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-chlorothieno[2,3-c]pyridine-2-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166424955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).