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XEDNPXGFNOWRFT-UHFFFAOYSA-N

C21H16F3N3O3S — CID 129048143

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-methyl-3-(4-methylphenyl)-7-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid
SMILESCc1ccc(-c2csc3c(-c4ccncc4)nn(C)c(=O)c23)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H15N3OS.C2HF3O2/c1-12-3-5-13(6-4-12)15-11-24-18-16(15)19(23)22(2)21-17(18)14-7-9-20-10-8-14;3-2(4,5)1(6)7/h3-11H,1-2H3;(H,6,7)
InChIKeyXEDNPXGFNOWRFT-UHFFFAOYSA-N
MW447.44 g/mol
LogP4.67
Rot. Bonds2

About XEDNPXGFNOWRFT-UHFFFAOYSA-N

XEDNPXGFNOWRFT-UHFFFAOYSA-N (PubChem CID 129048143) has the molecular formula C21H16F3N3O3S and a molecular weight of 447.44 g/mol. Its IUPAC name is 5-methyl-3-(4-methylphenyl)-7-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameXEDNPXGFNOWRFT-UHFFFAOYSA-N
PubChem CID129048143
Molecular FormulaC21H16F3N3O3S
Molecular Weight447.44 g/mol
Exact Mass447.09
IUPAC Name5-methyl-3-(4-methylphenyl)-7-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid
SMILESCc1ccc(-c2csc3c(-c4ccncc4)nn(C)c(=O)c23)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H15N3OS.C2HF3O2/c1-12-3-5-13(6-4-12)15-11-24-18-16(15)19(23)22(2)21-17(18)14-7-9-20-10-8-14;3-2(4,5)1(6)7/h3-11H,1-2H3;(H,6,7)
InChIKeyXEDNPXGFNOWRFT-UHFFFAOYSA-N
XLogP4.67
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of XEDNPXGFNOWRFT-UHFFFAOYSA-N?
The IUPAC name of XEDNPXGFNOWRFT-UHFFFAOYSA-N (CID 129048143) is 5-methyl-3-(4-methylphenyl)-7-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for XEDNPXGFNOWRFT-UHFFFAOYSA-N?
The canonical SMILES for XEDNPXGFNOWRFT-UHFFFAOYSA-N is Cc1ccc(-c2csc3c(-c4ccncc4)nn(C)c(=O)c23)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of XEDNPXGFNOWRFT-UHFFFAOYSA-N?
The InChIKey is XEDNPXGFNOWRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3OS.C2HF3O2/c1-12-3-5-13(6-4-12)15-11-24-18-16(15)19(23)22(2)21-17(18)14-7-9-20-10-8-14;3-2(4,5)1(6)7/h3-11H,1-2H3;(H,6,7).
What are the key properties of XEDNPXGFNOWRFT-UHFFFAOYSA-N?
XEDNPXGFNOWRFT-UHFFFAOYSA-N has a molecular weight of 447.44 g/mol, XLogP of 4.67, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for XEDNPXGFNOWRFT-UHFFFAOYSA-N is sourced from PubChem (CID 129048143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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