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

C26H25N3O3S — CID 23476039

IUPAC(3-methylphenyl) 2-[[3-cyano-4-(3-methoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetate
SMILESCOc1cccc(-c2c(C#N)c(SCC(=O)Oc3cccc(C)c3)nc3c2CN(C)CC3)c1
InChIInChI=1S/C26H25N3O3S/c1-17-6-4-9-20(12-17)32-24(30)16-33-26-21(14-27)25(18-7-5-8-19(13-18)31-3)22-15-29(2)11-10-23(22)28-26/h4-9,12-13H,10-11,15-16H2,1-3H3
InChIKeyMYMVUCBTNCIXLD-UHFFFAOYSA-N
MW459.57 g/mol
LogP4.62
Rot. Bonds6

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

(3-methylphenyl) 2-[[3-cyano-4-(3-methoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetate (PubChem CID 23476039) has the molecular formula C26H25N3O3S and a molecular weight of 459.57 g/mol. Its IUPAC name is (3-methylphenyl) 2-[[3-cyano-4-(3-methoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Name(3-methylphenyl) 2-[[3-cyano-4-(3-methoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetate
PubChem CID23476039
Molecular FormulaC26H25N3O3S
Molecular Weight459.57 g/mol
Exact Mass459.16
IUPAC Name(3-methylphenyl) 2-[[3-cyano-4-(3-methoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetate
SMILESCOc1cccc(-c2c(C#N)c(SCC(=O)Oc3cccc(C)c3)nc3c2CN(C)CC3)c1
InChIInChI=1S/C26H25N3O3S/c1-17-6-4-9-20(12-17)32-24(30)16-33-26-21(14-27)25(18-7-5-8-19(13-18)31-3)22-15-29(2)11-10-23(22)28-26/h4-9,12-13H,10-11,15-16H2,1-3H3
InChIKeyMYMVUCBTNCIXLD-UHFFFAOYSA-N
XLogP4.62
TPSA75.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3-methylphenyl) 2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetate
CID 23475960
(4-methylphenyl) 2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetate
CID 23475934
2-[(4-fluorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
CID 23476042
(4-methylphenyl) 2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetate
CID 23475961
ethyl 2-[(3-cyano-6-methyl-4-phenyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetate
CID 23476159
methyl 2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetate
CID 23475948
propan-2-yl 2-[(3-cyano-6-methyl-4-phenyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetate
CID 23476160
6-methyl-2-phenacylsulfanyl-4-phenyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
CID 11988182
2-[[3-cyano-4-(furan-2-yl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 23475995
2-[(2-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
CID 23476006
N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-cyano-4-(4-methoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetamide
CID 23476017
ethyl 4-[(3-cyano-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]-3-oxobutanoate
CID 5229923

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl) 2-[[3-cyano-4-(3-methoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetate?
The IUPAC name of (3-methylphenyl) 2-[[3-cyano-4-(3-methoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetate (CID 23476039) is (3-methylphenyl) 2-[[3-cyano-4-(3-methoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetate.
What is the SMILES notation for (3-methylphenyl) 2-[[3-cyano-4-(3-methoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetate?
The canonical SMILES for (3-methylphenyl) 2-[[3-cyano-4-(3-methoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetate is COc1cccc(-c2c(C#N)c(SCC(=O)Oc3cccc(C)c3)nc3c2CN(C)CC3)c1.
What is the InChIKey of (3-methylphenyl) 2-[[3-cyano-4-(3-methoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetate?
The InChIKey is MYMVUCBTNCIXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3S/c1-17-6-4-9-20(12-17)32-24(30)16-33-26-21(14-27)25(18-7-5-8-19(13-18)31-3)22-15-29(2)11-10-23(22)28-26/h4-9,12-13H,10-11,15-16H2,1-3H3.
What are the key properties of (3-methylphenyl) 2-[[3-cyano-4-(3-methoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetate?
(3-methylphenyl) 2-[[3-cyano-4-(3-methoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetate has a molecular weight of 459.57 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl) 2-[[3-cyano-4-(3-methoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetate is sourced from PubChem (CID 23476039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).