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

C16H16N2O2S — CID 3207602

IUPACmethyl 2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetate
SMILESCOC(=O)CSc1nc2ccc(C(C)C)cc2cc1C#N
InChIInChI=1S/C16H16N2O2S/c1-10(2)11-4-5-14-12(6-11)7-13(8-17)16(18-14)21-9-15(19)20-3/h4-7,10H,9H2,1-3H3
InChIKeyAFSWKERCMJVEOD-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.49
Rot. Bonds4

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

methyl 2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetate (PubChem CID 3207602) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is methyl 2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetate
PubChem CID3207602
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Namemethyl 2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetate
SMILESCOC(=O)CSc1nc2ccc(C(C)C)cc2cc1C#N
InChIInChI=1S/C16H16N2O2S/c1-10(2)11-4-5-14-12(6-11)7-13(8-17)16(18-14)21-9-15(19)20-3/h4-7,10H,9H2,1-3H3
InChIKeyAFSWKERCMJVEOD-UHFFFAOYSA-N
XLogP3.49
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetate
CID 3207603
methyl 4-[[2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetyl]amino]benzoate
CID 43812149
N-[(2R)-butan-2-yl]-2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetamide
CID 7383493
methyl 2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanylacetate
CID 1450792
methyl 2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanylacetate
CID 865487
2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 43812155
2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanyl-N-(3-methoxyphenyl)acetamide
CID 43812140
methyl 2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetate
CID 654307
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-(4-morpholin-4-ylphenyl)acetamide
CID 3207601
6-methyl-2-(2-oxopropylsulfanyl)quinoline-3-carbonitrile
CID 865643

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetate?
The IUPAC name of methyl 2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetate (CID 3207602) is methyl 2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetate.
What is the SMILES notation for methyl 2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetate?
The canonical SMILES for methyl 2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetate is COC(=O)CSc1nc2ccc(C(C)C)cc2cc1C#N.
What is the InChIKey of methyl 2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetate?
The InChIKey is AFSWKERCMJVEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-10(2)11-4-5-14-12(6-11)7-13(8-17)16(18-14)21-9-15(19)20-3/h4-7,10H,9H2,1-3H3.
What are the key properties of methyl 2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetate?
methyl 2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetate has a molecular weight of 300.38 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetate is sourced from PubChem (CID 3207602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).