3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide

C20H20FN3O2S — CID 17475502

IUPAC3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide
SMILESCc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NC1CCSc2c(F)cccc21
InChIInChI=1S/C20H20FN3O2S/c1-11-13(12(2)23-20(26)15(11)10-22)6-7-18(25)24-17-8-9-27-19-14(17)4-3-5-16(19)21/h3-5,17H,6-9H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyWUOGSELPVPUNBM-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.29
Rot. Bonds4

About 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide

3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide (PubChem CID 17475502) has the molecular formula C20H20FN3O2S and a molecular weight of 385.46 g/mol. Its IUPAC name is 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide.

Molecular Properties

Compound Name3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide
PubChem CID17475502
Molecular FormulaC20H20FN3O2S
Molecular Weight385.46 g/mol
Exact Mass385.13
IUPAC Name3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide
SMILESCc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NC1CCSc2c(F)cccc21
InChIInChI=1S/C20H20FN3O2S/c1-11-13(12(2)23-20(26)15(11)10-22)6-7-18(25)24-17-8-9-27-19-14(17)4-3-5-16(19)21/h3-5,17H,6-9H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyWUOGSELPVPUNBM-UHFFFAOYSA-N
XLogP3.29
TPSA85.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide?
The IUPAC name of 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide (CID 17475502) is 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide.
What is the SMILES notation for 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide?
The canonical SMILES for 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide is Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NC1CCSc2c(F)cccc21.
What is the InChIKey of 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide?
The InChIKey is WUOGSELPVPUNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O2S/c1-11-13(12(2)23-20(26)15(11)10-22)6-7-18(25)24-17-8-9-27-19-14(17)4-3-5-16(19)21/h3-5,17H,6-9H2,1-2H3,(H,23,26)(H,24,25).
What are the key properties of 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide?
3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide has a molecular weight of 385.46 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide is sourced from PubChem (CID 17475502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).