3-[[4-(trifluoromethylsulfanyl)benzoyl]amino]pyrazine-2-carboxylic acid

C13H8F3N3O3S — CID 162648317

IUPAC3-[[4-(trifluoromethylsulfanyl)benzoyl]amino]pyrazine-2-carboxylic acid
SMILESO=C(Nc1nccnc1C(=O)O)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C13H8F3N3O3S/c14-13(15,16)23-8-3-1-7(2-4-8)11(20)19-10-9(12(21)22)17-5-6-18-10/h1-6H,(H,21,22)(H,18,19,20)
InChIKeyRLBRMHVZJOPCDQ-UHFFFAOYSA-N
MW343.29 g/mol
LogP3.04
Rot. Bonds4

About 3-[[4-(trifluoromethylsulfanyl)benzoyl]amino]pyrazine-2-carboxylic acid

3-[[4-(trifluoromethylsulfanyl)benzoyl]amino]pyrazine-2-carboxylic acid (PubChem CID 162648317) has the molecular formula C13H8F3N3O3S and a molecular weight of 343.29 g/mol. Its IUPAC name is 3-[[4-(trifluoromethylsulfanyl)benzoyl]amino]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(trifluoromethylsulfanyl)benzoyl]amino]pyrazine-2-carboxylic acid
PubChem CID162648317
Molecular FormulaC13H8F3N3O3S
Molecular Weight343.29 g/mol
Exact Mass343.02
IUPAC Name3-[[4-(trifluoromethylsulfanyl)benzoyl]amino]pyrazine-2-carboxylic acid
SMILESO=C(Nc1nccnc1C(=O)O)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C13H8F3N3O3S/c14-13(15,16)23-8-3-1-7(2-4-8)11(20)19-10-9(12(21)22)17-5-6-18-10/h1-6H,(H,21,22)(H,18,19,20)
InChIKeyRLBRMHVZJOPCDQ-UHFFFAOYSA-N
XLogP3.04
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.29
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(trifluoromethylsulfanyl)benzoyl]amino]pyrazine-2-carboxylic acid?
The IUPAC name of 3-[[4-(trifluoromethylsulfanyl)benzoyl]amino]pyrazine-2-carboxylic acid (CID 162648317) is 3-[[4-(trifluoromethylsulfanyl)benzoyl]amino]pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-[[4-(trifluoromethylsulfanyl)benzoyl]amino]pyrazine-2-carboxylic acid?
The canonical SMILES for 3-[[4-(trifluoromethylsulfanyl)benzoyl]amino]pyrazine-2-carboxylic acid is O=C(Nc1nccnc1C(=O)O)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 3-[[4-(trifluoromethylsulfanyl)benzoyl]amino]pyrazine-2-carboxylic acid?
The InChIKey is RLBRMHVZJOPCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N3O3S/c14-13(15,16)23-8-3-1-7(2-4-8)11(20)19-10-9(12(21)22)17-5-6-18-10/h1-6H,(H,21,22)(H,18,19,20).
What are the key properties of 3-[[4-(trifluoromethylsulfanyl)benzoyl]amino]pyrazine-2-carboxylic acid?
3-[[4-(trifluoromethylsulfanyl)benzoyl]amino]pyrazine-2-carboxylic acid has a molecular weight of 343.29 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(trifluoromethylsulfanyl)benzoyl]amino]pyrazine-2-carboxylic acid is sourced from PubChem (CID 162648317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).