tert-butyl 2-[(3-cyano-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetate

C16H21N3O2S — CID 658094

IUPACtert-butyl 2-[(3-cyano-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetate
SMILESCN1CCc2nc(SCC(=O)OC(C)(C)C)c(C#N)cc2C1
InChIInChI=1S/C16H21N3O2S/c1-16(2,3)21-14(20)10-22-15-11(8-17)7-12-9-19(4)6-5-13(12)18-15/h7H,5-6,9-10H2,1-4H3
InChIKeyAOJGIRBRVQFSSB-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.37
Rot. Bonds3

About tert-butyl 2-[(3-cyano-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetate

tert-butyl 2-[(3-cyano-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetate (PubChem CID 658094) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is tert-butyl 2-[(3-cyano-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3-cyano-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetate
PubChem CID658094
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Nametert-butyl 2-[(3-cyano-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetate
SMILESCN1CCc2nc(SCC(=O)OC(C)(C)C)c(C#N)cc2C1
InChIInChI=1S/C16H21N3O2S/c1-16(2,3)21-14(20)10-22-15-11(8-17)7-12-9-19(4)6-5-13(12)18-15/h7H,5-6,9-10H2,1-4H3
InChIKeyAOJGIRBRVQFSSB-UHFFFAOYSA-N
XLogP2.37
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3-cyano-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetate?
The IUPAC name of tert-butyl 2-[(3-cyano-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetate (CID 658094) is tert-butyl 2-[(3-cyano-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetate.
What is the SMILES notation for tert-butyl 2-[(3-cyano-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetate?
The canonical SMILES for tert-butyl 2-[(3-cyano-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetate is CN1CCc2nc(SCC(=O)OC(C)(C)C)c(C#N)cc2C1.
What is the InChIKey of tert-butyl 2-[(3-cyano-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetate?
The InChIKey is AOJGIRBRVQFSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-16(2,3)21-14(20)10-22-15-11(8-17)7-12-9-19(4)6-5-13(12)18-15/h7H,5-6,9-10H2,1-4H3.
What are the key properties of tert-butyl 2-[(3-cyano-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetate?
tert-butyl 2-[(3-cyano-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetate has a molecular weight of 319.43 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3-cyano-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetate is sourced from PubChem (CID 658094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).