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

C21H23N3O2S — CID 23476160

IUPACpropan-2-yl 2-[(3-cyano-6-methyl-4-phenyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetate
SMILESCC(C)OC(=O)CSc1nc2c(c(-c3ccccc3)c1C#N)CN(C)CC2
InChIInChI=1S/C21H23N3O2S/c1-14(2)26-19(25)13-27-21-16(11-22)20(15-7-5-4-6-8-15)17-12-24(3)10-9-18(17)23-21/h4-8,14H,9-10,12-13H2,1-3H3
InChIKeyIJPCEUMDIMRECA-UHFFFAOYSA-N
MW381.50 g/mol
LogP3.65
Rot. Bonds5

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

propan-2-yl 2-[(3-cyano-6-methyl-4-phenyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetate (PubChem CID 23476160) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is propan-2-yl 2-[(3-cyano-6-methyl-4-phenyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[(3-cyano-6-methyl-4-phenyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetate
PubChem CID23476160
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Namepropan-2-yl 2-[(3-cyano-6-methyl-4-phenyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetate
SMILESCC(C)OC(=O)CSc1nc2c(c(-c3ccccc3)c1C#N)CN(C)CC2
InChIInChI=1S/C21H23N3O2S/c1-14(2)26-19(25)13-27-21-16(11-22)20(15-7-5-4-6-8-15)17-12-24(3)10-9-18(17)23-21/h4-8,14H,9-10,12-13H2,1-3H3
InChIKeyIJPCEUMDIMRECA-UHFFFAOYSA-N
XLogP3.65
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(3-cyano-6-methyl-4-phenyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetate?
The IUPAC name of propan-2-yl 2-[(3-cyano-6-methyl-4-phenyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetate (CID 23476160) is propan-2-yl 2-[(3-cyano-6-methyl-4-phenyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetate.
What is the SMILES notation for propan-2-yl 2-[(3-cyano-6-methyl-4-phenyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetate?
The canonical SMILES for propan-2-yl 2-[(3-cyano-6-methyl-4-phenyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetate is CC(C)OC(=O)CSc1nc2c(c(-c3ccccc3)c1C#N)CN(C)CC2.
What is the InChIKey of propan-2-yl 2-[(3-cyano-6-methyl-4-phenyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetate?
The InChIKey is IJPCEUMDIMRECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-14(2)26-19(25)13-27-21-16(11-22)20(15-7-5-4-6-8-15)17-12-24(3)10-9-18(17)23-21/h4-8,14H,9-10,12-13H2,1-3H3.
What are the key properties of propan-2-yl 2-[(3-cyano-6-methyl-4-phenyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetate?
propan-2-yl 2-[(3-cyano-6-methyl-4-phenyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetate has a molecular weight of 381.50 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 propan-2-yl 2-[(3-cyano-6-methyl-4-phenyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetate is sourced from PubChem (CID 23476160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).