ethyl 2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetate

C17H18N2O2S — CID 3207603

IUPACethyl 2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetate
SMILESCCOC(=O)CSc1nc2ccc(C(C)C)cc2cc1C#N
InChIInChI=1S/C17H18N2O2S/c1-4-21-16(20)10-22-17-14(9-18)8-13-7-12(11(2)3)5-6-15(13)19-17/h5-8,11H,4,10H2,1-3H3
InChIKeyXOCMAZHPHHFBMC-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.89
Rot. Bonds5

About ethyl 2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetate

ethyl 2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetate (PubChem CID 3207603) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is ethyl 2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetate
PubChem CID3207603
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Nameethyl 2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetate
SMILESCCOC(=O)CSc1nc2ccc(C(C)C)cc2cc1C#N
InChIInChI=1S/C17H18N2O2S/c1-4-21-16(20)10-22-17-14(9-18)8-13-7-12(11(2)3)5-6-15(13)19-17/h5-8,11H,4,10H2,1-3H3
InChIKeyXOCMAZHPHHFBMC-UHFFFAOYSA-N
XLogP3.89
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetate
CID 3207602
N-[(2R)-butan-2-yl]-2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetamide
CID 7383493
methyl 4-[[2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetyl]amino]benzoate
CID 43812149
2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 43812155
ethyl 2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate
CID 5058723
methyl 2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanylacetate
CID 865487
benzyl 2-(3-cyano-6-ethylquinolin-2-yl)sulfanylacetate
CID 3207578
N-(2-chlorophenyl)-2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetamide
CID 43812152
2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanyl-N-[4-(dimethylamino)phenyl]acetamide
CID 43812159
2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanyl-N-(3-methoxyphenyl)acetamide
CID 43812140
2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanylacetamide
CID 865483
2-(3-cyano-6-methylquinolin-2-yl)sulfanyl-N,N-diethylacetamide
CID 865636

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetate?
The IUPAC name of ethyl 2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetate (CID 3207603) is ethyl 2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetate.
What is the SMILES notation for ethyl 2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetate?
The canonical SMILES for ethyl 2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetate is CCOC(=O)CSc1nc2ccc(C(C)C)cc2cc1C#N.
What is the InChIKey of ethyl 2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetate?
The InChIKey is XOCMAZHPHHFBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-4-21-16(20)10-22-17-14(9-18)8-13-7-12(11(2)3)5-6-15(13)19-17/h5-8,11H,4,10H2,1-3H3.
What are the key properties of ethyl 2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetate?
ethyl 2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetate has a molecular weight of 314.41 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetate is sourced from PubChem (CID 3207603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).