2-formamido-2-[7-(trifluoromethyl)isoquinolin-4-yl]sulfanylacetic acid

C13H9F3N2O3S — CID 87897179

IUPAC2-formamido-2-[7-(trifluoromethyl)isoquinolin-4-yl]sulfanylacetic acid
SMILESO=CNC(Sc1cncc2cc(C(F)(F)F)ccc12)C(=O)O
InChIInChI=1S/C13H9F3N2O3S/c14-13(15,16)8-1-2-9-7(3-8)4-17-5-10(9)22-11(12(20)21)18-6-19/h1-6,11H,(H,18,19)(H,20,21)
InChIKeyUVGODNNCTUWVPR-UHFFFAOYSA-N
MW330.29 g/mol
LogP2.50
Rot. Bonds5

About 2-formamido-2-[7-(trifluoromethyl)isoquinolin-4-yl]sulfanylacetic acid

2-formamido-2-[7-(trifluoromethyl)isoquinolin-4-yl]sulfanylacetic acid (PubChem CID 87897179) has the molecular formula C13H9F3N2O3S and a molecular weight of 330.29 g/mol. Its IUPAC name is 2-formamido-2-[7-(trifluoromethyl)isoquinolin-4-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-formamido-2-[7-(trifluoromethyl)isoquinolin-4-yl]sulfanylacetic acid
PubChem CID87897179
Molecular FormulaC13H9F3N2O3S
Molecular Weight330.29 g/mol
Exact Mass330.03
IUPAC Name2-formamido-2-[7-(trifluoromethyl)isoquinolin-4-yl]sulfanylacetic acid
SMILESO=CNC(Sc1cncc2cc(C(F)(F)F)ccc12)C(=O)O
InChIInChI=1S/C13H9F3N2O3S/c14-13(15,16)8-1-2-9-7(3-8)4-17-5-10(9)22-11(12(20)21)18-6-19/h1-6,11H,(H,18,19)(H,20,21)
InChIKeyUVGODNNCTUWVPR-UHFFFAOYSA-N
XLogP2.50
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-formamido-2-[7-(trifluoromethyl)isoquinolin-4-yl]sulfanylacetic acid?
The IUPAC name of 2-formamido-2-[7-(trifluoromethyl)isoquinolin-4-yl]sulfanylacetic acid (CID 87897179) is 2-formamido-2-[7-(trifluoromethyl)isoquinolin-4-yl]sulfanylacetic acid.
What is the SMILES notation for 2-formamido-2-[7-(trifluoromethyl)isoquinolin-4-yl]sulfanylacetic acid?
The canonical SMILES for 2-formamido-2-[7-(trifluoromethyl)isoquinolin-4-yl]sulfanylacetic acid is O=CNC(Sc1cncc2cc(C(F)(F)F)ccc12)C(=O)O.
What is the InChIKey of 2-formamido-2-[7-(trifluoromethyl)isoquinolin-4-yl]sulfanylacetic acid?
The InChIKey is UVGODNNCTUWVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O3S/c14-13(15,16)8-1-2-9-7(3-8)4-17-5-10(9)22-11(12(20)21)18-6-19/h1-6,11H,(H,18,19)(H,20,21).
What are the key properties of 2-formamido-2-[7-(trifluoromethyl)isoquinolin-4-yl]sulfanylacetic acid?
2-formamido-2-[7-(trifluoromethyl)isoquinolin-4-yl]sulfanylacetic acid has a molecular weight of 330.29 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formamido-2-[7-(trifluoromethyl)isoquinolin-4-yl]sulfanylacetic acid is sourced from PubChem (CID 87897179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).