2-[[3-cyano-4-(furan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide

C22H18FN3O2S — CID 1042857

IUPAC2-[[3-cyano-4-(furan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
SMILESN#Cc1c(SCC(=O)Nc2cccc(F)c2)nc2c(c1-c1ccco1)CCCC2
InChIInChI=1S/C22H18FN3O2S/c23-14-5-3-6-15(11-14)25-20(27)13-29-22-17(12-24)21(19-9-4-10-28-19)16-7-1-2-8-18(16)26-22/h3-6,9-11H,1-2,7-8,13H2,(H,25,27)
InChIKeyWFEAERVZEPSEGT-UHFFFAOYSA-N
MW407.47 g/mol
LogP4.96
Rot. Bonds5

About 2-[[3-cyano-4-(furan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide

2-[[3-cyano-4-(furan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide (PubChem CID 1042857) has the molecular formula C22H18FN3O2S and a molecular weight of 407.47 g/mol. Its IUPAC name is 2-[[3-cyano-4-(furan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[3-cyano-4-(furan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
PubChem CID1042857
Molecular FormulaC22H18FN3O2S
Molecular Weight407.47 g/mol
Exact Mass407.11
IUPAC Name2-[[3-cyano-4-(furan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
SMILESN#Cc1c(SCC(=O)Nc2cccc(F)c2)nc2c(c1-c1ccco1)CCCC2
InChIInChI=1S/C22H18FN3O2S/c23-14-5-3-6-15(11-14)25-20(27)13-29-22-17(12-24)21(19-9-4-10-28-19)16-7-1-2-8-18(16)26-22/h3-6,9-11H,1-2,7-8,13H2,(H,25,27)
InChIKeyWFEAERVZEPSEGT-UHFFFAOYSA-N
XLogP4.96
TPSA78.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[3-cyano-4-(furan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide with MolForge

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Related Compounds

2-[[3-cyano-4-(furan-2-yl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 23475995
2-[(4-cyano-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
CID 3333728
N-(3-cyanophenyl)-2-[[3-cyano-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]sulfanyl]acetamide
CID 1005572
2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3-ethynylphenyl)acetamide
CID 2746707
2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1041832
5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-N,2-dimethylpyridine-3-carboxamide
CID 2537904
2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 6404294
N-(2-chloro-4-fluorophenyl)-2-[[3-cyano-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]sulfanyl]acetamide
CID 2216839
N-(3-fluorophenyl)-2-[[1-(2-hydroxyethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 41245892
2-[[3-cyano-4-(1H-pyrrol-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide
CID 141164587
2-[[3-cyano-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 1005510
2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2-hydroxyphenyl)acetamide
CID 25065638

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-4-(furan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[[3-cyano-4-(furan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide (CID 1042857) is 2-[[3-cyano-4-(furan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[3-cyano-4-(furan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[[3-cyano-4-(furan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide is N#Cc1c(SCC(=O)Nc2cccc(F)c2)nc2c(c1-c1ccco1)CCCC2.
What is the InChIKey of 2-[[3-cyano-4-(furan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide?
The InChIKey is WFEAERVZEPSEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O2S/c23-14-5-3-6-15(11-14)25-20(27)13-29-22-17(12-24)21(19-9-4-10-28-19)16-7-1-2-8-18(16)26-22/h3-6,9-11H,1-2,7-8,13H2,(H,25,27).
What are the key properties of 2-[[3-cyano-4-(furan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide?
2-[[3-cyano-4-(furan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide has a molecular weight of 407.47 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-4-(furan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 1042857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).