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

C24H22ClN3OS — CID 23476006

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
SMILESCOc1ccc(-c2c(C#N)c(SCc3ccccc3Cl)nc3c2CN(C)CC3)cc1
InChIInChI=1S/C24H22ClN3OS/c1-28-12-11-22-20(14-28)23(16-7-9-18(29-2)10-8-16)19(13-26)24(27-22)30-15-17-5-3-4-6-21(17)25/h3-10H,11-12,14-15H2,1-2H3
InChIKeyDVYUGVFMWZUEGO-UHFFFAOYSA-N
MW435.98 g/mol
LogP5.56
Rot. Bonds5

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

2-[(2-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile (PubChem CID 23476006) has the molecular formula C24H22ClN3OS and a molecular weight of 435.98 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
PubChem CID23476006
Molecular FormulaC24H22ClN3OS
Molecular Weight435.98 g/mol
Exact Mass435.12
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
SMILESCOc1ccc(-c2c(C#N)c(SCc3ccccc3Cl)nc3c2CN(C)CC3)cc1
InChIInChI=1S/C24H22ClN3OS/c1-28-12-11-22-20(14-28)23(16-7-9-18(29-2)10-8-16)19(13-26)24(27-22)30-15-17-5-3-4-6-21(17)25/h3-10H,11-12,14-15H2,1-2H3
InChIKeyDVYUGVFMWZUEGO-UHFFFAOYSA-N
XLogP5.56
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.98
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile (CID 23476006) is 2-[(2-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile is COc1ccc(-c2c(C#N)c(SCc3ccccc3Cl)nc3c2CN(C)CC3)cc1.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile?
The InChIKey is DVYUGVFMWZUEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3OS/c1-28-12-11-22-20(14-28)23(16-7-9-18(29-2)10-8-16)19(13-26)24(27-22)30-15-17-5-3-4-6-21(17)25/h3-10H,11-12,14-15H2,1-2H3.
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile?
2-[(2-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile has a molecular weight of 435.98 g/mol, XLogP of 5.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile is sourced from PubChem (CID 23476006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).