5-chloro-4-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-1H-pyridazin-6-one

C13H11ClFN3OS — CID 75414756

IUPAC5-chloro-4-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(NC2CCSc3c(F)cccc32)c1Cl
InChIInChI=1S/C13H11ClFN3OS/c14-11-10(6-16-18-13(11)19)17-9-4-5-20-12-7(9)2-1-3-8(12)15/h1-3,6,9H,4-5H2,(H2,17,18,19)
InChIKeySJVFEVCLELCBDI-UHFFFAOYSA-N
MW311.77 g/mol
LogP3.21
Rot. Bonds2

About 5-chloro-4-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-1H-pyridazin-6-one

5-chloro-4-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-1H-pyridazin-6-one (PubChem CID 75414756) has the molecular formula C13H11ClFN3OS and a molecular weight of 311.77 g/mol. Its IUPAC name is 5-chloro-4-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-chloro-4-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-1H-pyridazin-6-one
PubChem CID75414756
Molecular FormulaC13H11ClFN3OS
Molecular Weight311.77 g/mol
Exact Mass311.03
IUPAC Name5-chloro-4-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(NC2CCSc3c(F)cccc32)c1Cl
InChIInChI=1S/C13H11ClFN3OS/c14-11-10(6-16-18-13(11)19)17-9-4-5-20-12-7(9)2-1-3-8(12)15/h1-3,6,9H,4-5H2,(H2,17,18,19)
InChIKeySJVFEVCLELCBDI-UHFFFAOYSA-N
XLogP3.21
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-1H-pyridazin-6-one?
The IUPAC name of 5-chloro-4-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-1H-pyridazin-6-one (CID 75414756) is 5-chloro-4-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-1H-pyridazin-6-one.
What is the SMILES notation for 5-chloro-4-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-1H-pyridazin-6-one?
The canonical SMILES for 5-chloro-4-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-1H-pyridazin-6-one is O=c1[nH]ncc(NC2CCSc3c(F)cccc32)c1Cl.
What is the InChIKey of 5-chloro-4-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-1H-pyridazin-6-one?
The InChIKey is SJVFEVCLELCBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFN3OS/c14-11-10(6-16-18-13(11)19)17-9-4-5-20-12-7(9)2-1-3-8(12)15/h1-3,6,9H,4-5H2,(H2,17,18,19).
What are the key properties of 5-chloro-4-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-1H-pyridazin-6-one?
5-chloro-4-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-1H-pyridazin-6-one has a molecular weight of 311.77 g/mol, XLogP of 3.21, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-1H-pyridazin-6-one is sourced from PubChem (CID 75414756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).