2-[(4-fluorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile

C24H22FN3OS — CID 23476042

IUPAC2-[(4-fluorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
SMILESCOc1cccc(-c2c(C#N)c(SCc3ccc(F)cc3)nc3c2CN(C)CC3)c1
InChIInChI=1S/C24H22FN3OS/c1-28-11-10-22-21(14-28)23(17-4-3-5-19(12-17)29-2)20(13-26)24(27-22)30-15-16-6-8-18(25)9-7-16/h3-9,12H,10-11,14-15H2,1-2H3
InChIKeyYEGSTTQIKMQKSZ-UHFFFAOYSA-N
MW419.53 g/mol
LogP5.05
Rot. Bonds5

About 2-[(4-fluorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile

2-[(4-fluorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile (PubChem CID 23476042) has the molecular formula C24H22FN3OS and a molecular weight of 419.53 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
PubChem CID23476042
Molecular FormulaC24H22FN3OS
Molecular Weight419.53 g/mol
Exact Mass419.15
IUPAC Name2-[(4-fluorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
SMILESCOc1cccc(-c2c(C#N)c(SCc3ccc(F)cc3)nc3c2CN(C)CC3)c1
InChIInChI=1S/C24H22FN3OS/c1-28-11-10-22-21(14-28)23(17-4-3-5-19(12-17)29-2)20(13-26)24(27-22)30-15-16-6-8-18(25)9-7-16/h3-9,12H,10-11,14-15H2,1-2H3
InChIKeyYEGSTTQIKMQKSZ-UHFFFAOYSA-N
XLogP5.05
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.53
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile (CID 23476042) is 2-[(4-fluorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile is COc1cccc(-c2c(C#N)c(SCc3ccc(F)cc3)nc3c2CN(C)CC3)c1.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile?
The InChIKey is YEGSTTQIKMQKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3OS/c1-28-11-10-22-21(14-28)23(17-4-3-5-19(12-17)29-2)20(13-26)24(27-22)30-15-16-6-8-18(25)9-7-16/h3-9,12H,10-11,14-15H2,1-2H3.
What are the key properties of 2-[(4-fluorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile?
2-[(4-fluorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile has a molecular weight of 419.53 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile is sourced from PubChem (CID 23476042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).