ethane;propan-2-yl 2-cyano-2-(6-cyano-5-ethylsulfanyl-3-pyridinyl)acetate

C16H21N3O2S — CID 178130219

IUPACethane;propan-2-yl 2-cyano-2-(6-cyano-5-ethylsulfanyl-3-pyridinyl)acetate
SMILESCC.CCSc1cc(C(C#N)C(=O)OC(C)C)cnc1C#N
InChIInChI=1S/C14H15N3O2S.C2H6/c1-4-20-13-5-10(8-17-12(13)7-16)11(6-15)14(18)19-9(2)3;1-2/h5,8-9,11H,4H2,1-3H3;1-2H3
InChIKeyICWDMDSCHSJGRT-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.65
Rot. Bonds5

About ethane;propan-2-yl 2-cyano-2-(6-cyano-5-ethylsulfanyl-3-pyridinyl)acetate

ethane;propan-2-yl 2-cyano-2-(6-cyano-5-ethylsulfanyl-3-pyridinyl)acetate (PubChem CID 178130219) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is ethane;propan-2-yl 2-cyano-2-(6-cyano-5-ethylsulfanyl-3-pyridinyl)acetate.

Molecular Properties

Compound Nameethane;propan-2-yl 2-cyano-2-(6-cyano-5-ethylsulfanyl-3-pyridinyl)acetate
PubChem CID178130219
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Nameethane;propan-2-yl 2-cyano-2-(6-cyano-5-ethylsulfanyl-3-pyridinyl)acetate
SMILESCC.CCSc1cc(C(C#N)C(=O)OC(C)C)cnc1C#N
InChIInChI=1S/C14H15N3O2S.C2H6/c1-4-20-13-5-10(8-17-12(13)7-16)11(6-15)14(18)19-9(2)3;1-2/h5,8-9,11H,4H2,1-3H3;1-2H3
InChIKeyICWDMDSCHSJGRT-UHFFFAOYSA-N
XLogP3.65
TPSA86.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethane;propan-2-yl 2-cyano-2-(6-cyano-5-ethylsulfanyl-3-pyridinyl)acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 5-(1-cyano-2-ethoxy-2-oxoethyl)-3-ethylsulfanylpyridine-2-carboxylate
CID 134466850
5-(2-cyanopropan-2-yl)-3-ethylsulfanylpyridine-2-carbonitrile
CID 172625485
ethyl 2-cyano-5-methylpyridine-3-carboxylate
CID 117275747
ethyl 2-cyano-2-(6-methoxy-3-pyridinyl)acetate
CID 118104999
tert-butyl 2-cyano-2-(5-ethylsulfanyl-2-pyridinyl)acetate
CID 122704027
propan-2-yl 2-cyanobutanoate
CID 14919504
propan-2-yl 2-(5-cyanopyrazin-2-yl)sulfanylacetate
CID 133484164
ethyl (2S)-2-(3-chlorophenyl)-2-cyanoacetate
CID 86312949
ethyl (2S)-2-cyano-2-pyridin-3-ylacetate
CID 86324961
ethyl (2R)-2-(3-chlorophenyl)-2-cyanoacetate
CID 86309605
ethyl 4-(6-chloro-5-cyano-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171897347
5-amino-3-methoxypyridine-2-carbonitrile;propan-2-yl carbonochloridate;propan-2-yl N-(6-cyano-5-methoxy-3-pyridinyl)carbamate
CID 163426101

Frequently Asked Questions

What is the IUPAC name of ethane;propan-2-yl 2-cyano-2-(6-cyano-5-ethylsulfanyl-3-pyridinyl)acetate?
The IUPAC name of ethane;propan-2-yl 2-cyano-2-(6-cyano-5-ethylsulfanyl-3-pyridinyl)acetate (CID 178130219) is ethane;propan-2-yl 2-cyano-2-(6-cyano-5-ethylsulfanyl-3-pyridinyl)acetate.
What is the SMILES notation for ethane;propan-2-yl 2-cyano-2-(6-cyano-5-ethylsulfanyl-3-pyridinyl)acetate?
The canonical SMILES for ethane;propan-2-yl 2-cyano-2-(6-cyano-5-ethylsulfanyl-3-pyridinyl)acetate is CC.CCSc1cc(C(C#N)C(=O)OC(C)C)cnc1C#N.
What is the InChIKey of ethane;propan-2-yl 2-cyano-2-(6-cyano-5-ethylsulfanyl-3-pyridinyl)acetate?
The InChIKey is ICWDMDSCHSJGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S.C2H6/c1-4-20-13-5-10(8-17-12(13)7-16)11(6-15)14(18)19-9(2)3;1-2/h5,8-9,11H,4H2,1-3H3;1-2H3.
What are the key properties of ethane;propan-2-yl 2-cyano-2-(6-cyano-5-ethylsulfanyl-3-pyridinyl)acetate?
ethane;propan-2-yl 2-cyano-2-(6-cyano-5-ethylsulfanyl-3-pyridinyl)acetate has a molecular weight of 319.43 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;propan-2-yl 2-cyano-2-(6-cyano-5-ethylsulfanyl-3-pyridinyl)acetate is sourced from PubChem (CID 178130219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).