2-[(4-cyano-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide

C22H18FN3OS2 — CID 3333728

IUPAC2-[(4-cyano-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
SMILESN#Cc1c(SCC(=O)Nc2cccc(F)c2)nc(-c2cccs2)c2c1CCCC2
InChIInChI=1S/C22H18FN3OS2/c23-14-5-3-6-15(11-14)25-20(27)13-29-22-18(12-24)16-7-1-2-8-17(16)21(26-22)19-9-4-10-28-19/h3-6,9-11H,1-2,7-8,13H2,(H,25,27)
InChIKeyFKZWEOIMAHCUBK-UHFFFAOYSA-N
MW423.54 g/mol
LogP5.43
Rot. Bonds5

About 2-[(4-cyano-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide

2-[(4-cyano-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide (PubChem CID 3333728) has the molecular formula C22H18FN3OS2 and a molecular weight of 423.54 g/mol. Its IUPAC name is 2-[(4-cyano-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(4-cyano-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
PubChem CID3333728
Molecular FormulaC22H18FN3OS2
Molecular Weight423.54 g/mol
Exact Mass423.09
IUPAC Name2-[(4-cyano-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
SMILESN#Cc1c(SCC(=O)Nc2cccc(F)c2)nc(-c2cccs2)c2c1CCCC2
InChIInChI=1S/C22H18FN3OS2/c23-14-5-3-6-15(11-14)25-20(27)13-29-22-18(12-24)16-7-1-2-8-17(16)21(26-22)19-9-4-10-28-19/h3-6,9-11H,1-2,7-8,13H2,(H,25,27)
InChIKeyFKZWEOIMAHCUBK-UHFFFAOYSA-N
XLogP5.43
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.54
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(4-cyano-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide with MolForge

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Related Compounds

2-[(4-cyano-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetamide
CID 6460595
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-(furan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 1042857
3-[(3,4-dichlorophenyl)methylsulfanyl]-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CID 3288894
2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1041832
2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2-hydroxyphenyl)acetamide
CID 25065638
3-[(2,4-dichlorophenyl)methylsulfanyl]-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CID 3922873
2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2,6-difluorophenyl)acetamide
CID 1301831
2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 1002420
N-(3-cyanophenyl)-2-[[3-cyano-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]sulfanyl]acetamide
CID 1005572
N-(3-fluorophenyl)-2-[[1-(2-hydroxyethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 41245892
2-[(3-cyano-6-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 4013372

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyano-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[(4-cyano-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide (CID 3333728) is 2-[(4-cyano-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[(4-cyano-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[(4-cyano-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide is N#Cc1c(SCC(=O)Nc2cccc(F)c2)nc(-c2cccs2)c2c1CCCC2.
What is the InChIKey of 2-[(4-cyano-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide?
The InChIKey is FKZWEOIMAHCUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3OS2/c23-14-5-3-6-15(11-14)25-20(27)13-29-22-18(12-24)16-7-1-2-8-17(16)21(26-22)19-9-4-10-28-19/h3-6,9-11H,1-2,7-8,13H2,(H,25,27).
What are the key properties of 2-[(4-cyano-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide?
2-[(4-cyano-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide has a molecular weight of 423.54 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyano-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 3333728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).