2-amino-6-(hydroxymethyl)-8-oxo-4-[4-(trifluoromethylsulfanyl)phenyl]-4H-pyrano[3,2-b]pyran-3-carbonitrile

C17H11F3N2O4S — CID 4920327

IUPAC2-amino-6-(hydroxymethyl)-8-oxo-4-[4-(trifluoromethylsulfanyl)phenyl]-4H-pyrano[3,2-b]pyran-3-carbonitrile
SMILESN#CC1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C17H11F3N2O4S/c18-17(19,20)27-10-3-1-8(2-4-10)13-11(6-21)16(22)26-14-12(24)5-9(7-23)25-15(13)14/h1-5,13,23H,7,22H2
InChIKeyRXRKWTUAXHCMPA-UHFFFAOYSA-N
MW396.35 g/mol
LogP2.96
Rot. Bonds3

About 2-amino-6-(hydroxymethyl)-8-oxo-4-[4-(trifluoromethylsulfanyl)phenyl]-4H-pyrano[3,2-b]pyran-3-carbonitrile

2-amino-6-(hydroxymethyl)-8-oxo-4-[4-(trifluoromethylsulfanyl)phenyl]-4H-pyrano[3,2-b]pyran-3-carbonitrile (PubChem CID 4920327) has the molecular formula C17H11F3N2O4S and a molecular weight of 396.35 g/mol. Its IUPAC name is 2-amino-6-(hydroxymethyl)-8-oxo-4-[4-(trifluoromethylsulfanyl)phenyl]-4H-pyrano[3,2-b]pyran-3-carbonitrile.

Molecular Properties

Compound Name2-amino-6-(hydroxymethyl)-8-oxo-4-[4-(trifluoromethylsulfanyl)phenyl]-4H-pyrano[3,2-b]pyran-3-carbonitrile
PubChem CID4920327
Molecular FormulaC17H11F3N2O4S
Molecular Weight396.35 g/mol
Exact Mass396.04
IUPAC Name2-amino-6-(hydroxymethyl)-8-oxo-4-[4-(trifluoromethylsulfanyl)phenyl]-4H-pyrano[3,2-b]pyran-3-carbonitrile
SMILESN#CC1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C17H11F3N2O4S/c18-17(19,20)27-10-3-1-8(2-4-10)13-11(6-21)16(22)26-14-12(24)5-9(7-23)25-15(13)14/h1-5,13,23H,7,22H2
InChIKeyRXRKWTUAXHCMPA-UHFFFAOYSA-N
XLogP2.96
TPSA109.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.35
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(4R)-2-amino-6-(hydroxymethyl)-4-(4-methylsulfanylphenyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile
CID 7353381
2-amino-4-(4-bromophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile
CID 11838552
(4S)-2-amino-6-(hydroxymethyl)-4-(4-methoxyphenyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile
CID 1478081
(4S)-2-amino-4-(3,4-dimethylphenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile
CID 98155435
2-amino-4-(2,6-difluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile
CID 42647867
2-amino-4-(3-chlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile
CID 11838541
2-amino-6-(hydroxymethyl)-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile
CID 170838445
propan-2-yl 2-amino-4-(4-chlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
CID 11838599
benzyl (4S)-2-amino-4-(4-fluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
CID 41029472
2-amino-4-(4-chloro-3-nitrophenyl)-6-methyl-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile
CID 122202223
2-methoxyethyl 2-amino-4-(3-fluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
CID 3653015
ethyl (4S)-6-amino-5-cyano-2-methyl-4-(4-methylsulfanylphenyl)-4H-pyran-3-carboxylate
CID 689673

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(hydroxymethyl)-8-oxo-4-[4-(trifluoromethylsulfanyl)phenyl]-4H-pyrano[3,2-b]pyran-3-carbonitrile?
The IUPAC name of 2-amino-6-(hydroxymethyl)-8-oxo-4-[4-(trifluoromethylsulfanyl)phenyl]-4H-pyrano[3,2-b]pyran-3-carbonitrile (CID 4920327) is 2-amino-6-(hydroxymethyl)-8-oxo-4-[4-(trifluoromethylsulfanyl)phenyl]-4H-pyrano[3,2-b]pyran-3-carbonitrile.
What is the SMILES notation for 2-amino-6-(hydroxymethyl)-8-oxo-4-[4-(trifluoromethylsulfanyl)phenyl]-4H-pyrano[3,2-b]pyran-3-carbonitrile?
The canonical SMILES for 2-amino-6-(hydroxymethyl)-8-oxo-4-[4-(trifluoromethylsulfanyl)phenyl]-4H-pyrano[3,2-b]pyran-3-carbonitrile is N#CC1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 2-amino-6-(hydroxymethyl)-8-oxo-4-[4-(trifluoromethylsulfanyl)phenyl]-4H-pyrano[3,2-b]pyran-3-carbonitrile?
The InChIKey is RXRKWTUAXHCMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N2O4S/c18-17(19,20)27-10-3-1-8(2-4-10)13-11(6-21)16(22)26-14-12(24)5-9(7-23)25-15(13)14/h1-5,13,23H,7,22H2.
What are the key properties of 2-amino-6-(hydroxymethyl)-8-oxo-4-[4-(trifluoromethylsulfanyl)phenyl]-4H-pyrano[3,2-b]pyran-3-carbonitrile?
2-amino-6-(hydroxymethyl)-8-oxo-4-[4-(trifluoromethylsulfanyl)phenyl]-4H-pyrano[3,2-b]pyran-3-carbonitrile has a molecular weight of 396.35 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(hydroxymethyl)-8-oxo-4-[4-(trifluoromethylsulfanyl)phenyl]-4H-pyrano[3,2-b]pyran-3-carbonitrile is sourced from PubChem (CID 4920327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).