2-(furan-2-ylmethylsulfanyl)-6-methyl-4-(2,4,5-trimethoxyphenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile

C24H25N3O4S — CID 23475910

IUPAC2-(furan-2-ylmethylsulfanyl)-6-methyl-4-(2,4,5-trimethoxyphenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
SMILESCOc1cc(OC)c(-c2c(C#N)c(SCc3ccco3)nc3c2CN(C)CC3)cc1OC
InChIInChI=1S/C24H25N3O4S/c1-27-8-7-19-18(13-27)23(16-10-21(29-3)22(30-4)11-20(16)28-2)17(12-25)24(26-19)32-14-15-6-5-9-31-15/h5-6,9-11H,7-8,13-14H2,1-4H3
InChIKeyOIHJEKNBDFCILS-UHFFFAOYSA-N
MW451.55 g/mol
LogP4.52
Rot. Bonds7

About 2-(furan-2-ylmethylsulfanyl)-6-methyl-4-(2,4,5-trimethoxyphenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile

2-(furan-2-ylmethylsulfanyl)-6-methyl-4-(2,4,5-trimethoxyphenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile (PubChem CID 23475910) has the molecular formula C24H25N3O4S and a molecular weight of 451.55 g/mol. Its IUPAC name is 2-(furan-2-ylmethylsulfanyl)-6-methyl-4-(2,4,5-trimethoxyphenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(furan-2-ylmethylsulfanyl)-6-methyl-4-(2,4,5-trimethoxyphenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
PubChem CID23475910
Molecular FormulaC24H25N3O4S
Molecular Weight451.55 g/mol
Exact Mass451.16
IUPAC Name2-(furan-2-ylmethylsulfanyl)-6-methyl-4-(2,4,5-trimethoxyphenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
SMILESCOc1cc(OC)c(-c2c(C#N)c(SCc3ccco3)nc3c2CN(C)CC3)cc1OC
InChIInChI=1S/C24H25N3O4S/c1-27-8-7-19-18(13-27)23(16-10-21(29-3)22(30-4)11-20(16)28-2)17(12-25)24(26-19)32-14-15-6-5-9-31-15/h5-6,9-11H,7-8,13-14H2,1-4H3
InChIKeyOIHJEKNBDFCILS-UHFFFAOYSA-N
XLogP4.52
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-ylmethylsulfanyl)-6-methyl-4-(2,4,5-trimethoxyphenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile?
The IUPAC name of 2-(furan-2-ylmethylsulfanyl)-6-methyl-4-(2,4,5-trimethoxyphenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile (CID 23475910) is 2-(furan-2-ylmethylsulfanyl)-6-methyl-4-(2,4,5-trimethoxyphenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile.
What is the SMILES notation for 2-(furan-2-ylmethylsulfanyl)-6-methyl-4-(2,4,5-trimethoxyphenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile?
The canonical SMILES for 2-(furan-2-ylmethylsulfanyl)-6-methyl-4-(2,4,5-trimethoxyphenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile is COc1cc(OC)c(-c2c(C#N)c(SCc3ccco3)nc3c2CN(C)CC3)cc1OC.
What is the InChIKey of 2-(furan-2-ylmethylsulfanyl)-6-methyl-4-(2,4,5-trimethoxyphenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile?
The InChIKey is OIHJEKNBDFCILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4S/c1-27-8-7-19-18(13-27)23(16-10-21(29-3)22(30-4)11-20(16)28-2)17(12-25)24(26-19)32-14-15-6-5-9-31-15/h5-6,9-11H,7-8,13-14H2,1-4H3.
What are the key properties of 2-(furan-2-ylmethylsulfanyl)-6-methyl-4-(2,4,5-trimethoxyphenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile?
2-(furan-2-ylmethylsulfanyl)-6-methyl-4-(2,4,5-trimethoxyphenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile has a molecular weight of 451.55 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-ylmethylsulfanyl)-6-methyl-4-(2,4,5-trimethoxyphenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile is sourced from PubChem (CID 23475910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).