2-[[4-(trifluoromethyl)thiophene-3-carbonyl]amino]propanedioic acid

C9H6F3NO5S — CID 69475877

IUPAC2-[[4-(trifluoromethyl)thiophene-3-carbonyl]amino]propanedioic acid
SMILESO=C(NC(C(=O)O)C(=O)O)c1cscc1C(F)(F)F
InChIInChI=1S/C9H6F3NO5S/c10-9(11,12)4-2-19-1-3(4)6(14)13-5(7(15)16)8(17)18/h1-2,5H,(H,13,14)(H,15,16)(H,17,18)
InChIKeyKWFBJWOKOJZATQ-UHFFFAOYSA-N
MW297.21 g/mol
LogP1.03
Rot. Bonds4

About 2-[[4-(trifluoromethyl)thiophene-3-carbonyl]amino]propanedioic acid

2-[[4-(trifluoromethyl)thiophene-3-carbonyl]amino]propanedioic acid (PubChem CID 69475877) has the molecular formula C9H6F3NO5S and a molecular weight of 297.21 g/mol. Its IUPAC name is 2-[[4-(trifluoromethyl)thiophene-3-carbonyl]amino]propanedioic acid.

Molecular Properties

Compound Name2-[[4-(trifluoromethyl)thiophene-3-carbonyl]amino]propanedioic acid
PubChem CID69475877
Molecular FormulaC9H6F3NO5S
Molecular Weight297.21 g/mol
Exact Mass296.99
IUPAC Name2-[[4-(trifluoromethyl)thiophene-3-carbonyl]amino]propanedioic acid
SMILESO=C(NC(C(=O)O)C(=O)O)c1cscc1C(F)(F)F
InChIInChI=1S/C9H6F3NO5S/c10-9(11,12)4-2-19-1-3(4)6(14)13-5(7(15)16)8(17)18/h1-2,5H,(H,13,14)(H,15,16)(H,17,18)
InChIKeyKWFBJWOKOJZATQ-UHFFFAOYSA-N
XLogP1.03
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.21
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[[4-(trifluoromethyl)thiophene-3-carbonyl]amino]propanedioate
CID 59010933
3-ethoxy-3-oxo-2-[[4-(trifluoromethyl)thiophene-3-carbonyl]amino]propanoate
CID 148920420
ethane;4-(trifluoromethyl)thiophene-3-carboxylic acid
CID 91615060
2-chloro-1-[4-(trifluoromethyl)thiophen-3-yl]ethanone
CID 170999819
(2-methylsulfanylphenyl)-[4-(trifluoromethyl)thiophen-3-yl]methanone
CID 112745680
[4-(trifluoromethyl)thiophen-3-yl] hydrogen carbonate
CID 69466137
(2R)-3-methyl-2-[[2-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 30048340
N-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)-4-(trifluoromethyl)thiophene-3-carboxamide
CID 146104746
3-hydroxy-2-[[2-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 16776421
(3-amino-5-chlorophenyl)-[4-(trifluoromethyl)thiophen-3-yl]methanone
CID 112745672
4-[4-(trifluoromethyl)thiophen-3-yl]benzoic acid
CID 112745569
(2R)-4-hydroxy-2-[(4-methylthiophene-3-carbonyl)amino]butanoic acid
CID 107823187

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(trifluoromethyl)thiophene-3-carbonyl]amino]propanedioic acid?
The IUPAC name of 2-[[4-(trifluoromethyl)thiophene-3-carbonyl]amino]propanedioic acid (CID 69475877) is 2-[[4-(trifluoromethyl)thiophene-3-carbonyl]amino]propanedioic acid.
What is the SMILES notation for 2-[[4-(trifluoromethyl)thiophene-3-carbonyl]amino]propanedioic acid?
The canonical SMILES for 2-[[4-(trifluoromethyl)thiophene-3-carbonyl]amino]propanedioic acid is O=C(NC(C(=O)O)C(=O)O)c1cscc1C(F)(F)F.
What is the InChIKey of 2-[[4-(trifluoromethyl)thiophene-3-carbonyl]amino]propanedioic acid?
The InChIKey is KWFBJWOKOJZATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NO5S/c10-9(11,12)4-2-19-1-3(4)6(14)13-5(7(15)16)8(17)18/h1-2,5H,(H,13,14)(H,15,16)(H,17,18).
What are the key properties of 2-[[4-(trifluoromethyl)thiophene-3-carbonyl]amino]propanedioic acid?
2-[[4-(trifluoromethyl)thiophene-3-carbonyl]amino]propanedioic acid has a molecular weight of 297.21 g/mol, XLogP of 1.03, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(trifluoromethyl)thiophene-3-carbonyl]amino]propanedioic acid is sourced from PubChem (CID 69475877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).