ethyl 5-cyano-6-[[(1R,2S)-1-hydroxy-2-methylsulfanylcyclohexyl]methylsulfanyl]-2-methyl-4-phenylpyridine-3-carboxylate

C24H28N2O3S2 — CID 1308896

IUPACethyl 5-cyano-6-[[(1R,2S)-1-hydroxy-2-methylsulfanylcyclohexyl]methylsulfanyl]-2-methyl-4-phenylpyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)nc(SC[C@]2(O)CCCC[C@@H]2SC)c(C#N)c1-c1ccccc1
InChIInChI=1S/C24H28N2O3S2/c1-4-29-23(27)20-16(2)26-22(18(14-25)21(20)17-10-6-5-7-11-17)31-15-24(28)13-9-8-12-19(24)30-3/h5-7,10-11,19,28H,4,8-9,12-13,15H2,1-3H3/t19-,24+/m0/s1
InChIKeyARCDRMYSNWSNEQ-YADARESESA-N
MW456.63 g/mol
LogP5.23
Rot. Bonds7

About ethyl 5-cyano-6-[[(1R,2S)-1-hydroxy-2-methylsulfanylcyclohexyl]methylsulfanyl]-2-methyl-4-phenylpyridine-3-carboxylate

ethyl 5-cyano-6-[[(1R,2S)-1-hydroxy-2-methylsulfanylcyclohexyl]methylsulfanyl]-2-methyl-4-phenylpyridine-3-carboxylate (PubChem CID 1308896) has the molecular formula C24H28N2O3S2 and a molecular weight of 456.63 g/mol. Its IUPAC name is ethyl 5-cyano-6-[[(1R,2S)-1-hydroxy-2-methylsulfanylcyclohexyl]methylsulfanyl]-2-methyl-4-phenylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-6-[[(1R,2S)-1-hydroxy-2-methylsulfanylcyclohexyl]methylsulfanyl]-2-methyl-4-phenylpyridine-3-carboxylate
PubChem CID1308896
Molecular FormulaC24H28N2O3S2
Molecular Weight456.63 g/mol
Exact Mass456.15
IUPAC Nameethyl 5-cyano-6-[[(1R,2S)-1-hydroxy-2-methylsulfanylcyclohexyl]methylsulfanyl]-2-methyl-4-phenylpyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)nc(SC[C@]2(O)CCCC[C@@H]2SC)c(C#N)c1-c1ccccc1
InChIInChI=1S/C24H28N2O3S2/c1-4-29-23(27)20-16(2)26-22(18(14-25)21(20)17-10-6-5-7-11-17)31-15-24(28)13-9-8-12-19(24)30-3/h5-7,10-11,19,28H,4,8-9,12-13,15H2,1-3H3/t19-,24+/m0/s1
InChIKeyARCDRMYSNWSNEQ-YADARESESA-N
XLogP5.23
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.63
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 5-cyano-6-[[(1R,2S)-1-hydroxy-2-methylsulfanylcyclohexyl]methylsulfanyl]-2-methyl-4-phenylpyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-[[(1S,2S)-1-hydroxy-2-[(S)-methylsulfinyl]cyclohexyl]methylsulfanyl]-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile
CID 51689602
ethyl 6-[(1-benzylpiperidin-4-yl)methylamino]-5-cyano-2-methyl-4-phenylpyridine-3-carboxylate
CID 155559537
ethyl 3,5-dicyano-2-hydroxy-4,6-diphenylbenzoate
CID 100964726
diethyl 4-amino-3,5-dicyano-6-phenylbenzene-1,2-dicarboxylate
CID 102230049
ethyl 5-cyano-6-[(3-cyano-5-ethoxycarbonyl-6-methyl-4-pyridin-4-yl-2-pyridinyl)diazenyl]-2-methyl-4-pyridin-4-ylpyridine-3-carboxylate
CID 70675449
ethyl 3-amino-2,4-dicyano-5,6-diphenylbenzoate
CID 139180404
ethyl 5-cyano-4-(4-hydroxyphenyl)-6-methoxy-2-methylpyridine-3-carboxylate
CID 139227066
ethyl 4-(4-bromophenyl)-5-cyano-6-methoxy-2-methylpyridine-3-carboxylate
CID 57328153
6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-4-(4-ethoxyphenyl)-2-methyl-N-phenylpyridine-3-carboxamide
CID 45032130
ethyl 2-[(3-cyano-6-methyl-4-phenyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetate
CID 23476159
5-acetyl-4-(4-methoxyphenyl)-6-methyl-2-(2-oxopropylsulfanyl)pyridine-3-carbonitrile
CID 10831981
ethyl 5-cyano-4-(4-methylphenyl)-6-(2-methylpropyl)-2-phenylpyridine-3-carboxylate
CID 69445356

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-6-[[(1R,2S)-1-hydroxy-2-methylsulfanylcyclohexyl]methylsulfanyl]-2-methyl-4-phenylpyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-6-[[(1R,2S)-1-hydroxy-2-methylsulfanylcyclohexyl]methylsulfanyl]-2-methyl-4-phenylpyridine-3-carboxylate (CID 1308896) is ethyl 5-cyano-6-[[(1R,2S)-1-hydroxy-2-methylsulfanylcyclohexyl]methylsulfanyl]-2-methyl-4-phenylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-6-[[(1R,2S)-1-hydroxy-2-methylsulfanylcyclohexyl]methylsulfanyl]-2-methyl-4-phenylpyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-6-[[(1R,2S)-1-hydroxy-2-methylsulfanylcyclohexyl]methylsulfanyl]-2-methyl-4-phenylpyridine-3-carboxylate is CCOC(=O)c1c(C)nc(SC[C@]2(O)CCCC[C@@H]2SC)c(C#N)c1-c1ccccc1.
What is the InChIKey of ethyl 5-cyano-6-[[(1R,2S)-1-hydroxy-2-methylsulfanylcyclohexyl]methylsulfanyl]-2-methyl-4-phenylpyridine-3-carboxylate?
The InChIKey is ARCDRMYSNWSNEQ-YADARESESA-N. The full InChI is InChI=1S/C24H28N2O3S2/c1-4-29-23(27)20-16(2)26-22(18(14-25)21(20)17-10-6-5-7-11-17)31-15-24(28)13-9-8-12-19(24)30-3/h5-7,10-11,19,28H,4,8-9,12-13,15H2,1-3H3/t19-,24+/m0/s1.
What are the key properties of ethyl 5-cyano-6-[[(1R,2S)-1-hydroxy-2-methylsulfanylcyclohexyl]methylsulfanyl]-2-methyl-4-phenylpyridine-3-carboxylate?
ethyl 5-cyano-6-[[(1R,2S)-1-hydroxy-2-methylsulfanylcyclohexyl]methylsulfanyl]-2-methyl-4-phenylpyridine-3-carboxylate has a molecular weight of 456.63 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-6-[[(1R,2S)-1-hydroxy-2-methylsulfanylcyclohexyl]methylsulfanyl]-2-methyl-4-phenylpyridine-3-carboxylate is sourced from PubChem (CID 1308896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).