4-isocyano-5-morpholin-4-yl-3-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid

C17H13F3N2O3S — CID 58022892

IUPAC4-isocyano-5-morpholin-4-yl-3-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid
SMILES[C-]#[N+]c1c(N2CCOCC2)sc(C(=O)O)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H13F3N2O3S/c1-21-13-12(10-2-4-11(5-3-10)17(18,19)20)14(16(23)24)26-15(13)22-6-8-25-9-7-22/h2-5H,6-9H2,(H,23,24)
InChIKeyWWSHNKTTWZXAAO-UHFFFAOYSA-N
MW382.36 g/mol
LogP4.52
Rot. Bonds3

About 4-isocyano-5-morpholin-4-yl-3-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid

4-isocyano-5-morpholin-4-yl-3-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid (PubChem CID 58022892) has the molecular formula C17H13F3N2O3S and a molecular weight of 382.36 g/mol. Its IUPAC name is 4-isocyano-5-morpholin-4-yl-3-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-isocyano-5-morpholin-4-yl-3-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid
PubChem CID58022892
Molecular FormulaC17H13F3N2O3S
Molecular Weight382.36 g/mol
Exact Mass382.06
IUPAC Name4-isocyano-5-morpholin-4-yl-3-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid
SMILES[C-]#[N+]c1c(N2CCOCC2)sc(C(=O)O)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H13F3N2O3S/c1-21-13-12(10-2-4-11(5-3-10)17(18,19)20)14(16(23)24)26-15(13)22-6-8-25-9-7-22/h2-5H,6-9H2,(H,23,24)
InChIKeyWWSHNKTTWZXAAO-UHFFFAOYSA-N
XLogP4.52
TPSA54.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.36
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-isocyano-5-morpholin-4-yl-3-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-isocyano-5-morpholin-4-yl-3-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid (CID 58022892) is 4-isocyano-5-morpholin-4-yl-3-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-isocyano-5-morpholin-4-yl-3-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-isocyano-5-morpholin-4-yl-3-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid is [C-]#[N+]c1c(N2CCOCC2)sc(C(=O)O)c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-isocyano-5-morpholin-4-yl-3-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid?
The InChIKey is WWSHNKTTWZXAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O3S/c1-21-13-12(10-2-4-11(5-3-10)17(18,19)20)14(16(23)24)26-15(13)22-6-8-25-9-7-22/h2-5H,6-9H2,(H,23,24).
What are the key properties of 4-isocyano-5-morpholin-4-yl-3-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid?
4-isocyano-5-morpholin-4-yl-3-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid has a molecular weight of 382.36 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyano-5-morpholin-4-yl-3-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 58022892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).