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

C27H27N3O4S — CID 23475934

IUPAC(4-methylphenyl) 2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetate
SMILESCOc1ccc(-c2c(C#N)c(SCC(=O)Oc3ccc(C)cc3)nc3c2CN(C)CC3)cc1OC
InChIInChI=1S/C27H27N3O4S/c1-17-5-8-19(9-6-17)34-25(31)16-35-27-20(14-28)26(21-15-30(2)12-11-22(21)29-27)18-7-10-23(32-3)24(13-18)33-4/h5-10,13H,11-12,15-16H2,1-4H3
InChIKeyQSMSSLLQLODZFS-UHFFFAOYSA-N
MW489.60 g/mol
LogP4.63
Rot. Bonds7

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

(4-methylphenyl) 2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetate (PubChem CID 23475934) has the molecular formula C27H27N3O4S and a molecular weight of 489.60 g/mol. Its IUPAC name is (4-methylphenyl) 2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Name(4-methylphenyl) 2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetate
PubChem CID23475934
Molecular FormulaC27H27N3O4S
Molecular Weight489.60 g/mol
Exact Mass489.17
IUPAC Name(4-methylphenyl) 2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetate
SMILESCOc1ccc(-c2c(C#N)c(SCC(=O)Oc3ccc(C)cc3)nc3c2CN(C)CC3)cc1OC
InChIInChI=1S/C27H27N3O4S/c1-17-5-8-19(9-6-17)34-25(31)16-35-27-20(14-28)26(21-15-30(2)12-11-22(21)29-27)18-7-10-23(32-3)24(13-18)33-4/h5-10,13H,11-12,15-16H2,1-4H3
InChIKeyQSMSSLLQLODZFS-UHFFFAOYSA-N
XLogP4.63
TPSA84.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetate?
The IUPAC name of (4-methylphenyl) 2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetate (CID 23475934) is (4-methylphenyl) 2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetate.
What is the SMILES notation for (4-methylphenyl) 2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetate?
The canonical SMILES for (4-methylphenyl) 2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetate is COc1ccc(-c2c(C#N)c(SCC(=O)Oc3ccc(C)cc3)nc3c2CN(C)CC3)cc1OC.
What is the InChIKey of (4-methylphenyl) 2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetate?
The InChIKey is QSMSSLLQLODZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4S/c1-17-5-8-19(9-6-17)34-25(31)16-35-27-20(14-28)26(21-15-30(2)12-11-22(21)29-27)18-7-10-23(32-3)24(13-18)33-4/h5-10,13H,11-12,15-16H2,1-4H3.
What are the key properties of (4-methylphenyl) 2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetate?
(4-methylphenyl) 2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetate has a molecular weight of 489.60 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetate is sourced from PubChem (CID 23475934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).