2-amino-5-oxo-4-[3-(trifluoromethyl)phenyl]-4H-thiochromeno[4,3-b]pyran-3-carbonitrile

C20H11F3N2O2S — CID 5295204

IUPAC2-amino-5-oxo-4-[3-(trifluoromethyl)phenyl]-4H-thiochromeno[4,3-b]pyran-3-carbonitrile
SMILESN#CC1=C(N)Oc2c(c(=O)sc3ccccc23)C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H11F3N2O2S/c21-20(22,23)11-5-3-4-10(8-11)15-13(9-24)18(25)27-17-12-6-1-2-7-14(12)28-19(26)16(15)17/h1-8,15H,25H2
InChIKeyXXQQDOPKDHKZDX-UHFFFAOYSA-N
MW400.38 g/mol
LogP4.50
Rot. Bonds1

About 2-amino-5-oxo-4-[3-(trifluoromethyl)phenyl]-4H-thiochromeno[4,3-b]pyran-3-carbonitrile

2-amino-5-oxo-4-[3-(trifluoromethyl)phenyl]-4H-thiochromeno[4,3-b]pyran-3-carbonitrile (PubChem CID 5295204) has the molecular formula C20H11F3N2O2S and a molecular weight of 400.38 g/mol. Its IUPAC name is 2-amino-5-oxo-4-[3-(trifluoromethyl)phenyl]-4H-thiochromeno[4,3-b]pyran-3-carbonitrile.

Molecular Properties

Compound Name2-amino-5-oxo-4-[3-(trifluoromethyl)phenyl]-4H-thiochromeno[4,3-b]pyran-3-carbonitrile
PubChem CID5295204
Molecular FormulaC20H11F3N2O2S
Molecular Weight400.38 g/mol
Exact Mass400.05
IUPAC Name2-amino-5-oxo-4-[3-(trifluoromethyl)phenyl]-4H-thiochromeno[4,3-b]pyran-3-carbonitrile
SMILESN#CC1=C(N)Oc2c(c(=O)sc3ccccc23)C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H11F3N2O2S/c21-20(22,23)11-5-3-4-10(8-11)15-13(9-24)18(25)27-17-12-6-1-2-7-14(12)28-19(26)16(15)17/h1-8,15H,25H2
InChIKeyXXQQDOPKDHKZDX-UHFFFAOYSA-N
XLogP4.50
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-oxo-4-[3-(trifluoromethyl)phenyl]-4H-thiochromeno[4,3-b]pyran-3-carbonitrile?
The IUPAC name of 2-amino-5-oxo-4-[3-(trifluoromethyl)phenyl]-4H-thiochromeno[4,3-b]pyran-3-carbonitrile (CID 5295204) is 2-amino-5-oxo-4-[3-(trifluoromethyl)phenyl]-4H-thiochromeno[4,3-b]pyran-3-carbonitrile.
What is the SMILES notation for 2-amino-5-oxo-4-[3-(trifluoromethyl)phenyl]-4H-thiochromeno[4,3-b]pyran-3-carbonitrile?
The canonical SMILES for 2-amino-5-oxo-4-[3-(trifluoromethyl)phenyl]-4H-thiochromeno[4,3-b]pyran-3-carbonitrile is N#CC1=C(N)Oc2c(c(=O)sc3ccccc23)C1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-amino-5-oxo-4-[3-(trifluoromethyl)phenyl]-4H-thiochromeno[4,3-b]pyran-3-carbonitrile?
The InChIKey is XXQQDOPKDHKZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F3N2O2S/c21-20(22,23)11-5-3-4-10(8-11)15-13(9-24)18(25)27-17-12-6-1-2-7-14(12)28-19(26)16(15)17/h1-8,15H,25H2.
What are the key properties of 2-amino-5-oxo-4-[3-(trifluoromethyl)phenyl]-4H-thiochromeno[4,3-b]pyran-3-carbonitrile?
2-amino-5-oxo-4-[3-(trifluoromethyl)phenyl]-4H-thiochromeno[4,3-b]pyran-3-carbonitrile has a molecular weight of 400.38 g/mol, XLogP of 4.50, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-oxo-4-[3-(trifluoromethyl)phenyl]-4H-thiochromeno[4,3-b]pyran-3-carbonitrile is sourced from PubChem (CID 5295204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).