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

C21H18ClN3S2 — CID 1201889

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
SMILESCN1CCc2nc(SCc3ccc(Cl)cc3)c(C#N)c(-c3cccs3)c2C1
InChIInChI=1S/C21H18ClN3S2/c1-25-9-8-18-17(12-25)20(19-3-2-10-26-19)16(11-23)21(24-18)27-13-14-4-6-15(22)7-5-14/h2-7,10H,8-9,12-13H2,1H3
InChIKeyDARZRPCNHBRTOT-UHFFFAOYSA-N
MW411.98 g/mol
LogP5.62
Rot. Bonds4

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

2-[(4-chlorophenyl)methylsulfanyl]-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile (PubChem CID 1201889) has the molecular formula C21H18ClN3S2 and a molecular weight of 411.98 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
PubChem CID1201889
Molecular FormulaC21H18ClN3S2
Molecular Weight411.98 g/mol
Exact Mass411.06
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
SMILESCN1CCc2nc(SCc3ccc(Cl)cc3)c(C#N)c(-c3cccs3)c2C1
InChIInChI=1S/C21H18ClN3S2/c1-25-9-8-18-17(12-25)20(19-3-2-10-26-19)16(11-23)21(24-18)27-13-14-4-6-15(22)7-5-14/h2-7,10H,8-9,12-13H2,1H3
InChIKeyDARZRPCNHBRTOT-UHFFFAOYSA-N
XLogP5.62
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.98
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-methyl-2-[(3-methylphenyl)methylsulfanyl]-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
CID 1201888
Pyridine-3-carbonitrile, 2-(2-chloro-6-fluorobenzylthio)-6-(2-thienyl)-
CID 632275
2-(4-Chloro-benzylsulfanyl)-5,6,7,8-tetrahydro-quinoline-3-carbonitrile
CID 697581
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-Chlorobenzyl)thio)-6-(2-thienyl)-4-(trifluoromethyl)nicotinonitrile
CID 1889662
2-[(2,4-Dichlorobenzyl)sulfanyl]-6-(thiophen-2-yl)pyridine-3-carbonitrile
CID 1041946
2-[(4-Chlorophenyl)methylsulfanyl]-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 2746693
2-[(4-Methylphenyl)methylsulfanyl]-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 2746694
2-(Benzylsulfanyl)-4-(3-thienyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 46838816
2-[(4-Chlorobenzyl)sulfanyl]-4-(3-thienyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 46838817

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile (CID 1201889) is 2-[(4-chlorophenyl)methylsulfanyl]-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile is CN1CCc2nc(SCc3ccc(Cl)cc3)c(C#N)c(-c3cccs3)c2C1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile?
The InChIKey is DARZRPCNHBRTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3S2/c1-25-9-8-18-17(12-25)20(19-3-2-10-26-19)16(11-23)21(24-18)27-13-14-4-6-15(22)7-5-14/h2-7,10H,8-9,12-13H2,1H3.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile?
2-[(4-chlorophenyl)methylsulfanyl]-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile has a molecular weight of 411.98 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile is sourced from PubChem (CID 1201889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).