ethyl 2-[[3-[(4-ethylnaphthalen-1-yl)methyl]-4-pyridinyl]sulfanyl]-2-methylpropanoate

C24H27NO2S — CID 139483221

IUPACethyl 2-[[3-[(4-ethylnaphthalen-1-yl)methyl]-4-pyridinyl]sulfanyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Sc1ccncc1Cc1ccc(CC)c2ccccc12
InChIInChI=1S/C24H27NO2S/c1-5-17-11-12-18(21-10-8-7-9-20(17)21)15-19-16-25-14-13-22(19)28-24(3,4)23(26)27-6-2/h7-14,16H,5-6,15H2,1-4H3
InChIKeyOLIRFGQYORMLGG-UHFFFAOYSA-N
MW393.55 g/mol
LogP5.82
Rot. Bonds7

About ethyl 2-[[3-[(4-ethylnaphthalen-1-yl)methyl]-4-pyridinyl]sulfanyl]-2-methylpropanoate

ethyl 2-[[3-[(4-ethylnaphthalen-1-yl)methyl]-4-pyridinyl]sulfanyl]-2-methylpropanoate (PubChem CID 139483221) has the molecular formula C24H27NO2S and a molecular weight of 393.55 g/mol. Its IUPAC name is ethyl 2-[[3-[(4-ethylnaphthalen-1-yl)methyl]-4-pyridinyl]sulfanyl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[[3-[(4-ethylnaphthalen-1-yl)methyl]-4-pyridinyl]sulfanyl]-2-methylpropanoate
PubChem CID139483221
Molecular FormulaC24H27NO2S
Molecular Weight393.55 g/mol
Exact Mass393.18
IUPAC Nameethyl 2-[[3-[(4-ethylnaphthalen-1-yl)methyl]-4-pyridinyl]sulfanyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Sc1ccncc1Cc1ccc(CC)c2ccccc12
InChIInChI=1S/C24H27NO2S/c1-5-17-11-12-18(21-10-8-7-9-20(17)21)15-19-16-25-14-13-22(19)28-24(3,4)23(26)27-6-2/h7-14,16H,5-6,15H2,1-4H3
InChIKeyOLIRFGQYORMLGG-UHFFFAOYSA-N
XLogP5.82
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.55
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[[3-[(4-ethylnaphthalen-1-yl)methyl]-4-pyridinyl]sulfanyl]-2-methylpropanoate with MolForge

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Related Compounds

ethyl 2-methyl-2-(2-methylphenyl)sulfanylpropanoate;dihydrate
CID 143618447
ethyl 2-methylpropanoate;isoquinoline
CID 158006464
diethyl 2-methyl-2-pyridin-3-ylpropanedioate
CID 57301531
ethyl 2-(benzenesulfinyl)-2-methylpropanoate
CID 14906951
ethyl 2-(3-methoxyphenyl)sulfanyl-2-methylpropanoate
CID 68832027
ethyl 2-methyl-2-pyrazin-2-ylpropanoate
CID 63967744
1-(4-amino-3-pyridinyl)-3-ethoxy-3-methylpentan-2-one
CID 116747071
2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)sulfanylphenyl]acetic acid
CID 82365864
ethyl 2-(methylamino)-2-pyridin-2-ylpropanoate
CID 60788232
ethyl 2-[(3-amino-4-pyridinyl)sulfanyl]-2-phenylacetate
CID 106676883
triethyl pyridin-2-ylmethanetricarboxylate
CID 102130107
ethyl 2-methyl-2-(2,3,5,6-tetramethylphenyl)sulfanylpropanoate
CID 3055451

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[(4-ethylnaphthalen-1-yl)methyl]-4-pyridinyl]sulfanyl]-2-methylpropanoate?
The IUPAC name of ethyl 2-[[3-[(4-ethylnaphthalen-1-yl)methyl]-4-pyridinyl]sulfanyl]-2-methylpropanoate (CID 139483221) is ethyl 2-[[3-[(4-ethylnaphthalen-1-yl)methyl]-4-pyridinyl]sulfanyl]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[[3-[(4-ethylnaphthalen-1-yl)methyl]-4-pyridinyl]sulfanyl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[[3-[(4-ethylnaphthalen-1-yl)methyl]-4-pyridinyl]sulfanyl]-2-methylpropanoate is CCOC(=O)C(C)(C)Sc1ccncc1Cc1ccc(CC)c2ccccc12.
What is the InChIKey of ethyl 2-[[3-[(4-ethylnaphthalen-1-yl)methyl]-4-pyridinyl]sulfanyl]-2-methylpropanoate?
The InChIKey is OLIRFGQYORMLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO2S/c1-5-17-11-12-18(21-10-8-7-9-20(17)21)15-19-16-25-14-13-22(19)28-24(3,4)23(26)27-6-2/h7-14,16H,5-6,15H2,1-4H3.
What are the key properties of ethyl 2-[[3-[(4-ethylnaphthalen-1-yl)methyl]-4-pyridinyl]sulfanyl]-2-methylpropanoate?
ethyl 2-[[3-[(4-ethylnaphthalen-1-yl)methyl]-4-pyridinyl]sulfanyl]-2-methylpropanoate has a molecular weight of 393.55 g/mol, XLogP of 5.82, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[(4-ethylnaphthalen-1-yl)methyl]-4-pyridinyl]sulfanyl]-2-methylpropanoate is sourced from PubChem (CID 139483221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).