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

C21H23N3O4S — CID 23475948

IUPACmethyl 2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nc2c(c(-c3ccc(OC)c(OC)c3)c1C#N)CN(C)CC2
InChIInChI=1S/C21H23N3O4S/c1-24-8-7-16-15(11-24)20(13-5-6-17(26-2)18(9-13)27-3)14(10-22)21(23-16)29-12-19(25)28-4/h5-6,9H,7-8,11-12H2,1-4H3
InChIKeyJDZPMOSZIPEOCW-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.89
Rot. Bonds6

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

methyl 2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetate (PubChem CID 23475948) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is methyl 2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetate
PubChem CID23475948
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Namemethyl 2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nc2c(c(-c3ccc(OC)c(OC)c3)c1C#N)CN(C)CC2
InChIInChI=1S/C21H23N3O4S/c1-24-8-7-16-15(11-24)20(13-5-6-17(26-2)18(9-13)27-3)14(10-22)21(23-16)29-12-19(25)28-4/h5-6,9H,7-8,11-12H2,1-4H3
InChIKeyJDZPMOSZIPEOCW-UHFFFAOYSA-N
XLogP2.89
TPSA84.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(4-methylphenyl) 2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetate
CID 23475934
(3-methylphenyl) 2-[[3-cyano-4-(3-methoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetate
CID 23476039
methyl 2-[[6-amino-3,5-dicyano-4-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]acetate
CID 58739672
ethyl 2-[(3-cyano-6-methyl-4-phenyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetate
CID 23476159
propan-2-yl 2-[(3-cyano-6-methyl-4-phenyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetate
CID 23476160
(4-methylphenyl) 2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetate
CID 23475961
6-methyl-2-phenacylsulfanyl-4-phenyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
CID 11988182
(3-methylphenyl) 2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetate
CID 23475960
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
2-[(4-fluorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
CID 23476042
ethyl 4-[(3-cyano-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]-3-oxobutanoate
CID 5229923
2-[(2-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
CID 23476006

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetate (CID 23475948) is methyl 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 methyl 2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetate is COC(=O)CSc1nc2c(c(-c3ccc(OC)c(OC)c3)c1C#N)CN(C)CC2.
What is the InChIKey of methyl 2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetate?
The InChIKey is JDZPMOSZIPEOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-24-8-7-16-15(11-24)20(13-5-6-17(26-2)18(9-13)27-3)14(10-22)21(23-16)29-12-19(25)28-4/h5-6,9H,7-8,11-12H2,1-4H3.
What are the key properties of methyl 2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetate?
methyl 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 413.50 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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 23475948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).