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

C22H21N3S2 — CID 1201888

IUPAC6-methyl-2-[(3-methylphenyl)methylsulfanyl]-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
SMILESCc1cccc(CSc2nc3c(c(-c4cccs4)c2C#N)CN(C)CC3)c1
InChIInChI=1S/C22H21N3S2/c1-15-5-3-6-16(11-15)14-27-22-17(12-23)21(20-7-4-10-26-20)18-13-25(2)9-8-19(18)24-22/h3-7,10-11H,8-9,13-14H2,1-2H3
InChIKeyQCENJIAYKQQEPC-UHFFFAOYSA-N
MW391.57 g/mol
LogP5.27
Rot. Bonds4

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

6-methyl-2-[(3-methylphenyl)methylsulfanyl]-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile (PubChem CID 1201888) has the molecular formula C22H21N3S2 and a molecular weight of 391.57 g/mol. Its IUPAC name is 6-methyl-2-[(3-methylphenyl)methylsulfanyl]-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile.

Molecular Properties

Compound Name6-methyl-2-[(3-methylphenyl)methylsulfanyl]-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
PubChem CID1201888
Molecular FormulaC22H21N3S2
Molecular Weight391.57 g/mol
Exact Mass391.12
IUPAC Name6-methyl-2-[(3-methylphenyl)methylsulfanyl]-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
SMILESCc1cccc(CSc2nc3c(c(-c4cccs4)c2C#N)CN(C)CC3)c1
InChIInChI=1S/C22H21N3S2/c1-15-5-3-6-16(11-15)14-27-22-17(12-23)21(20-7-4-10-26-20)18-13-25(2)9-8-19(18)24-22/h3-7,10-11H,8-9,13-14H2,1-2H3
InChIKeyQCENJIAYKQQEPC-UHFFFAOYSA-N
XLogP5.27
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.57
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-methyl-2-[(3-methylphenyl)methylsulfanyl]-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile with MolForge

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Related Compounds

2-{[3-cyano-6-methyl-4-(thiophen-2-yl)pyridin-2-yl]sulfanyl}-N,N-diethylacetamide
CID 551775
3-amino-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carbonitrile
CID 663574
2-[(3-Methylbenzyl)sulfanyl]-6-(thiophen-2-yl)pyridine-3-carbonitrile
CID 691796
6-methyl-2-[(3-methylphenyl)methylsulfanyl]-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
CID 912304
2-(3-Cyano-6-methyl-4-thiophen-2-yl-5,6,7,8-tetrahydro-[1,6]naphthyridin-2-ylsulfanyl)-N-(3-fluoro-phenyl)-acetamide
CID 1086274
2-[(4-tert-butylphenyl)methylsulfanyl]-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
CID 1086292
2-[(4-Chlorobenzyl)sulfanyl]-6-methyl-4-(2-thienyl)-5,6,7,8-tetrahydro[1,6]naphthyridine-3-carbonitrile
CID 1201889
8-Methyl-2-(2-piperidin-1-yl-ethylsulfanyl)-quinoline-3-carbonitrile
CID 6603496
2-Allylsulfanyl-6-methyl-4-thiophen-3-yl-5,6,7,8-tetrahydro-[1,6]naphthyridine-3-carbonitrile
CID 1849949
2-(4-Fluorobenzylsulfanyl)-4-(2-thienyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1886699
2-(Benzylthio)-4-(thiophen-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1898760
2-[(4-Methylphenyl)methylthio]-6-(2-thienyl)pyridine-3-carbonitrile
CID 691797

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[(3-methylphenyl)methylsulfanyl]-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile?
The IUPAC name of 6-methyl-2-[(3-methylphenyl)methylsulfanyl]-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile (CID 1201888) is 6-methyl-2-[(3-methylphenyl)methylsulfanyl]-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile.
What is the SMILES notation for 6-methyl-2-[(3-methylphenyl)methylsulfanyl]-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile?
The canonical SMILES for 6-methyl-2-[(3-methylphenyl)methylsulfanyl]-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile is Cc1cccc(CSc2nc3c(c(-c4cccs4)c2C#N)CN(C)CC3)c1.
What is the InChIKey of 6-methyl-2-[(3-methylphenyl)methylsulfanyl]-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile?
The InChIKey is QCENJIAYKQQEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3S2/c1-15-5-3-6-16(11-15)14-27-22-17(12-23)21(20-7-4-10-26-20)18-13-25(2)9-8-19(18)24-22/h3-7,10-11H,8-9,13-14H2,1-2H3.
What are the key properties of 6-methyl-2-[(3-methylphenyl)methylsulfanyl]-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile?
6-methyl-2-[(3-methylphenyl)methylsulfanyl]-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile has a molecular weight of 391.57 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[(3-methylphenyl)methylsulfanyl]-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile is sourced from PubChem (CID 1201888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).