ethyl 2-[(3-cyano-6-methyl-4-phenyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetate

C20H21N3O2S — CID 23476159

IUPACethyl 2-[(3-cyano-6-methyl-4-phenyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2c(c(-c3ccccc3)c1C#N)CN(C)CC2
InChIInChI=1S/C20H21N3O2S/c1-3-25-18(24)13-26-20-15(11-21)19(14-7-5-4-6-8-14)16-12-23(2)10-9-17(16)22-20/h4-8H,3,9-10,12-13H2,1-2H3
InChIKeyGNYMMDYQFOIGKC-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.26
Rot. Bonds5

About ethyl 2-[(3-cyano-6-methyl-4-phenyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetate

ethyl 2-[(3-cyano-6-methyl-4-phenyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetate (PubChem CID 23476159) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is ethyl 2-[(3-cyano-6-methyl-4-phenyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3-cyano-6-methyl-4-phenyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetate
PubChem CID23476159
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Nameethyl 2-[(3-cyano-6-methyl-4-phenyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2c(c(-c3ccccc3)c1C#N)CN(C)CC2
InChIInChI=1S/C20H21N3O2S/c1-3-25-18(24)13-26-20-15(11-21)19(14-7-5-4-6-8-14)16-12-23(2)10-9-17(16)22-20/h4-8H,3,9-10,12-13H2,1-2H3
InChIKeyGNYMMDYQFOIGKC-UHFFFAOYSA-N
XLogP3.26
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[(3-cyano-6-methyl-4-phenyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-cyano-6-methyl-4-phenyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(3-cyano-6-methyl-4-phenyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetate (CID 23476159) is ethyl 2-[(3-cyano-6-methyl-4-phenyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(3-cyano-6-methyl-4-phenyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(3-cyano-6-methyl-4-phenyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetate is CCOC(=O)CSc1nc2c(c(-c3ccccc3)c1C#N)CN(C)CC2.
What is the InChIKey of ethyl 2-[(3-cyano-6-methyl-4-phenyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetate?
The InChIKey is GNYMMDYQFOIGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-3-25-18(24)13-26-20-15(11-21)19(14-7-5-4-6-8-14)16-12-23(2)10-9-17(16)22-20/h4-8H,3,9-10,12-13H2,1-2H3.
What are the key properties of ethyl 2-[(3-cyano-6-methyl-4-phenyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetate?
ethyl 2-[(3-cyano-6-methyl-4-phenyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetate has a molecular weight of 367.47 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-cyano-6-methyl-4-phenyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetate is sourced from PubChem (CID 23476159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).