(7S)-5-amino-2-methyl-7-(4-methylsulfanylphenyl)-1,7-dihydropyrano[2,3-d]imidazole-6-carbonitrile

C15H14N4OS — CID 839956

IUPAC(7S)-5-amino-2-methyl-7-(4-methylsulfanylphenyl)-1,7-dihydropyrano[2,3-d]imidazole-6-carbonitrile
SMILESCSc1ccc([C@H]2C(C#N)=C(N)Oc3nc(C)[nH]c32)cc1
InChIInChI=1S/C15H14N4OS/c1-8-18-13-12(9-3-5-10(21-2)6-4-9)11(7-16)14(17)20-15(13)19-8/h3-6,12H,17H2,1-2H3,(H,18,19)/t12-/m0/s1
InChIKeyMXCZSQXPLKZZPH-LBPRGKRZSA-N
MW298.37 g/mol
LogP2.66
Rot. Bonds2

About (7S)-5-amino-2-methyl-7-(4-methylsulfanylphenyl)-1,7-dihydropyrano[2,3-d]imidazole-6-carbonitrile

(7S)-5-amino-2-methyl-7-(4-methylsulfanylphenyl)-1,7-dihydropyrano[2,3-d]imidazole-6-carbonitrile (PubChem CID 839956) has the molecular formula C15H14N4OS and a molecular weight of 298.37 g/mol. Its IUPAC name is (7S)-5-amino-2-methyl-7-(4-methylsulfanylphenyl)-1,7-dihydropyrano[2,3-d]imidazole-6-carbonitrile.

Molecular Properties

Compound Name(7S)-5-amino-2-methyl-7-(4-methylsulfanylphenyl)-1,7-dihydropyrano[2,3-d]imidazole-6-carbonitrile
PubChem CID839956
Molecular FormulaC15H14N4OS
Molecular Weight298.37 g/mol
Exact Mass298.09
IUPAC Name(7S)-5-amino-2-methyl-7-(4-methylsulfanylphenyl)-1,7-dihydropyrano[2,3-d]imidazole-6-carbonitrile
SMILESCSc1ccc([C@H]2C(C#N)=C(N)Oc3nc(C)[nH]c32)cc1
InChIInChI=1S/C15H14N4OS/c1-8-18-13-12(9-3-5-10(21-2)6-4-9)11(7-16)14(17)20-15(13)19-8/h3-6,12H,17H2,1-2H3,(H,18,19)/t12-/m0/s1
InChIKeyMXCZSQXPLKZZPH-LBPRGKRZSA-N
XLogP2.66
TPSA87.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-7-(4-hydroxyphenyl)-2-methyl-1,7-dihydropyrano[2,3-d]imidazole-6-carbonitrile
CID 4030406
(5R)-7-amino-5-(4-chlorophenyl)-2-methyl-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 756119
(5S)-7-amino-5-(4-methylsulfanylphenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 7909360
5-amino-7-(2,4-dimethoxyphenyl)-2-methyl-1,7-dihydropyrano[2,3-d]imidazole-6-carbonitrile
CID 3964155
6-amino-3-(2-chlorophenyl)-4-(4-methylsulfanylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 4088030
ethyl (4S)-6-amino-5-cyano-2-methyl-4-(4-methylsulfanylphenyl)-4H-pyran-3-carboxylate
CID 689673
(5S)-7-amino-5-(4-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 8613585
(4R)-2-amino-4-(4-methylsulfanylphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
CID 92652799
(5S)-7-amino-5-(3,4-dichlorophenyl)-2-methyl-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 742915
(1S)-3-amino-1-(4-methylsulfanylphenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 968484
2-amino-7-hydroxy-4-(4-methylsulfanylphenyl)-4H-chromene-3-carbonitrile
CID 4678187
ethyl (4S)-6-amino-5-cyano-2-ethyl-4-(4-methylsulfanylphenyl)-4H-pyran-3-carboxylate
CID 792206

Frequently Asked Questions

What is the IUPAC name of (7S)-5-amino-2-methyl-7-(4-methylsulfanylphenyl)-1,7-dihydropyrano[2,3-d]imidazole-6-carbonitrile?
The IUPAC name of (7S)-5-amino-2-methyl-7-(4-methylsulfanylphenyl)-1,7-dihydropyrano[2,3-d]imidazole-6-carbonitrile (CID 839956) is (7S)-5-amino-2-methyl-7-(4-methylsulfanylphenyl)-1,7-dihydropyrano[2,3-d]imidazole-6-carbonitrile.
What is the SMILES notation for (7S)-5-amino-2-methyl-7-(4-methylsulfanylphenyl)-1,7-dihydropyrano[2,3-d]imidazole-6-carbonitrile?
The canonical SMILES for (7S)-5-amino-2-methyl-7-(4-methylsulfanylphenyl)-1,7-dihydropyrano[2,3-d]imidazole-6-carbonitrile is CSc1ccc([C@H]2C(C#N)=C(N)Oc3nc(C)[nH]c32)cc1.
What is the InChIKey of (7S)-5-amino-2-methyl-7-(4-methylsulfanylphenyl)-1,7-dihydropyrano[2,3-d]imidazole-6-carbonitrile?
The InChIKey is MXCZSQXPLKZZPH-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H14N4OS/c1-8-18-13-12(9-3-5-10(21-2)6-4-9)11(7-16)14(17)20-15(13)19-8/h3-6,12H,17H2,1-2H3,(H,18,19)/t12-/m0/s1.
What are the key properties of (7S)-5-amino-2-methyl-7-(4-methylsulfanylphenyl)-1,7-dihydropyrano[2,3-d]imidazole-6-carbonitrile?
(7S)-5-amino-2-methyl-7-(4-methylsulfanylphenyl)-1,7-dihydropyrano[2,3-d]imidazole-6-carbonitrile has a molecular weight of 298.37 g/mol, XLogP of 2.66, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-5-amino-2-methyl-7-(4-methylsulfanylphenyl)-1,7-dihydropyrano[2,3-d]imidazole-6-carbonitrile is sourced from PubChem (CID 839956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).