(4S)-5-acetyl-2-amino-4-(furan-2-yl)-6-methyl-4H-pyran-3-carbonitrile

C13H12N2O3 — CID 698512

IUPAC(4S)-5-acetyl-2-amino-4-(furan-2-yl)-6-methyl-4H-pyran-3-carbonitrile
SMILESCC(=O)C1=C(C)OC(N)=C(C#N)[C@@H]1c1ccco1
InChIInChI=1S/C13H12N2O3/c1-7(16)11-8(2)18-13(15)9(6-14)12(11)10-4-3-5-17-10/h3-5,12H,15H2,1-2H3/t12-/m1/s1
InChIKeyWSQKMSDKNFZDNH-GFCCVEGCSA-N
MW244.25 g/mol
LogP1.95
Rot. Bonds2

About (4S)-5-acetyl-2-amino-4-(furan-2-yl)-6-methyl-4H-pyran-3-carbonitrile

(4S)-5-acetyl-2-amino-4-(furan-2-yl)-6-methyl-4H-pyran-3-carbonitrile (PubChem CID 698512) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is (4S)-5-acetyl-2-amino-4-(furan-2-yl)-6-methyl-4H-pyran-3-carbonitrile.

Molecular Properties

Compound Name(4S)-5-acetyl-2-amino-4-(furan-2-yl)-6-methyl-4H-pyran-3-carbonitrile
PubChem CID698512
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name(4S)-5-acetyl-2-amino-4-(furan-2-yl)-6-methyl-4H-pyran-3-carbonitrile
SMILESCC(=O)C1=C(C)OC(N)=C(C#N)[C@@H]1c1ccco1
InChIInChI=1S/C13H12N2O3/c1-7(16)11-8(2)18-13(15)9(6-14)12(11)10-4-3-5-17-10/h3-5,12H,15H2,1-2H3/t12-/m1/s1
InChIKeyWSQKMSDKNFZDNH-GFCCVEGCSA-N
XLogP1.95
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-5-acetyl-2-amino-6-methyl-4-(3-methylphenyl)-4H-pyran-3-carbonitrile
CID 7831972
(4R)-5-acetyl-2-amino-4-(2-bromophenyl)-6-methyl-4H-pyran-3-carbonitrile
CID 8610749
benzyl (4S)-2-amino-5-cyano-4-(furan-2-yl)-6-methyl-4H-pyran-3-carboxylate
CID 722009
6-(5-acetyl-2-amino-3-cyano-6-methyl-4H-pyran-4-yl)pyridine-2-carbonitrile
CID 135297049
1-[4-amino-5-(furan-2-yl)-7-methyl-5H-pyrano[2,3-d]pyrimidin-6-yl]ethanone
CID 5158801
3-(5-acetyl-2-amino-3-cyano-6-methyl-4H-pyran-4-yl)benzoic acid
CID 122691161
(4S)-5-acetyl-2-amino-6-methyl-4-(1-methylpyridin-1-ium-3-yl)-4H-pyran-3-carbonitrile
CID 40534664
(4R)-5-acetyl-2-amino-4-(2-ethoxyphenyl)-6-methyl-4H-pyran-3-carbonitrile
CID 968125
(4S)-5-acetyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile
CID 1357736
(4S)-5-acetyl-2-amino-4-(3-bromo-4-methoxyphenyl)-6-methyl-4H-pyran-3-carbonitrile
CID 8610818
(4S)-5-acetyl-2-[(4-bromophenyl)methylsulfanyl]-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile
CID 51453906
(4R)-5-acetyl-2-amino-4-(2-chloro-4-nitrophenyl)-6-methyl-4H-pyran-3-carbonitrile
CID 8610780

Frequently Asked Questions

What is the IUPAC name of (4S)-5-acetyl-2-amino-4-(furan-2-yl)-6-methyl-4H-pyran-3-carbonitrile?
The IUPAC name of (4S)-5-acetyl-2-amino-4-(furan-2-yl)-6-methyl-4H-pyran-3-carbonitrile (CID 698512) is (4S)-5-acetyl-2-amino-4-(furan-2-yl)-6-methyl-4H-pyran-3-carbonitrile.
What is the SMILES notation for (4S)-5-acetyl-2-amino-4-(furan-2-yl)-6-methyl-4H-pyran-3-carbonitrile?
The canonical SMILES for (4S)-5-acetyl-2-amino-4-(furan-2-yl)-6-methyl-4H-pyran-3-carbonitrile is CC(=O)C1=C(C)OC(N)=C(C#N)[C@@H]1c1ccco1.
What is the InChIKey of (4S)-5-acetyl-2-amino-4-(furan-2-yl)-6-methyl-4H-pyran-3-carbonitrile?
The InChIKey is WSQKMSDKNFZDNH-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H12N2O3/c1-7(16)11-8(2)18-13(15)9(6-14)12(11)10-4-3-5-17-10/h3-5,12H,15H2,1-2H3/t12-/m1/s1.
What are the key properties of (4S)-5-acetyl-2-amino-4-(furan-2-yl)-6-methyl-4H-pyran-3-carbonitrile?
(4S)-5-acetyl-2-amino-4-(furan-2-yl)-6-methyl-4H-pyran-3-carbonitrile has a molecular weight of 244.25 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-acetyl-2-amino-4-(furan-2-yl)-6-methyl-4H-pyran-3-carbonitrile is sourced from PubChem (CID 698512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).