3-(2-aminospiro[5,6-dihydro-1,3-thiazine-4,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl)-5-fluorobenzonitrile

C18H16FN3S2 — CID 72548375

IUPAC3-(2-aminospiro[5,6-dihydro-1,3-thiazine-4,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl)-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(-c2cc3c(s2)CCCC32CCSC(N)=N2)c1
InChIInChI=1S/C18H16FN3S2/c19-13-7-11(10-20)6-12(8-13)16-9-14-15(24-16)2-1-3-18(14)4-5-23-17(21)22-18/h6-9H,1-5H2,(H2,21,22)
InChIKeyUPWNPLUNTQEZFI-UHFFFAOYSA-N
MW357.48 g/mol
LogP4.41
Rot. Bonds1

About 3-(2-aminospiro[5,6-dihydro-1,3-thiazine-4,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl)-5-fluorobenzonitrile

3-(2-aminospiro[5,6-dihydro-1,3-thiazine-4,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl)-5-fluorobenzonitrile (PubChem CID 72548375) has the molecular formula C18H16FN3S2 and a molecular weight of 357.48 g/mol. Its IUPAC name is 3-(2-aminospiro[5,6-dihydro-1,3-thiazine-4,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl)-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-(2-aminospiro[5,6-dihydro-1,3-thiazine-4,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl)-5-fluorobenzonitrile
PubChem CID72548375
Molecular FormulaC18H16FN3S2
Molecular Weight357.48 g/mol
Exact Mass357.08
IUPAC Name3-(2-aminospiro[5,6-dihydro-1,3-thiazine-4,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl)-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(-c2cc3c(s2)CCCC32CCSC(N)=N2)c1
InChIInChI=1S/C18H16FN3S2/c19-13-7-11(10-20)6-12(8-13)16-9-14-15(24-16)2-1-3-18(14)4-5-23-17(21)22-18/h6-9H,1-5H2,(H2,21,22)
InChIKeyUPWNPLUNTQEZFI-UHFFFAOYSA-N
XLogP4.41
TPSA62.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2'-(2,3-dihydro-1-benzofuran-5-yl)spiro[5,6-dihydro-1,3-thiazine-4,4'-6,7-dihydro-5H-1-benzothiophene]-2-amine
CID 72550434
3-(2-aminospiro[5,6-dihydro-1,3-thiazine-4,7'-5,6-dihydro-4H-1-benzothiophene]-2'-yl)benzonitrile
CID 72550437
3-(4-aminopyrimidin-2-yl)-5-fluorobenzonitrile
CID 116795274
3-[2'-[2-amino-5'-benzyl-2'-(3-cyanophenyl)spiro[5,6-dihydro-1,3-thiazine-4,4'-6,7-dihydro-5H-1-benzothiophene]-7'-yl]imino-1'-methyl-5'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-2-yl]benzonitrile
CID 137081485
3-(6-amino-2-methyl-3-pyridinyl)-5-fluorobenzonitrile
CID 79048446
3-(3-amino-5,6-dimethylpyrazin-2-yl)-5-fluorobenzonitrile
CID 66424519
5-[3-[(4aR,7aR)-2-amino-4a-methyl-4,5,6,7-tetrahydrocyclopenta[d][1,3]thiazin-7a-yl]-4-fluorophenyl]pyridine-3-carbonitrile
CID 143834826
3-fluoro-5-[4-(methylamino)-1,2,5-thiadiazol-3-yl]benzonitrile
CID 66423122
3-(4-chloro-1,2,5-thiadiazol-3-yl)-5-fluorobenzonitrile
CID 66425307
3-fluoro-5-(3-fluorophenyl)benzonitrile
CID 46312350
3-(3,4-dichlorophenyl)-5-fluorobenzonitrile
CID 134623269
3-fluoro-5-iodobenzonitrile
CID 2758988

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminospiro[5,6-dihydro-1,3-thiazine-4,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl)-5-fluorobenzonitrile?
The IUPAC name of 3-(2-aminospiro[5,6-dihydro-1,3-thiazine-4,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl)-5-fluorobenzonitrile (CID 72548375) is 3-(2-aminospiro[5,6-dihydro-1,3-thiazine-4,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl)-5-fluorobenzonitrile.
What is the SMILES notation for 3-(2-aminospiro[5,6-dihydro-1,3-thiazine-4,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl)-5-fluorobenzonitrile?
The canonical SMILES for 3-(2-aminospiro[5,6-dihydro-1,3-thiazine-4,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl)-5-fluorobenzonitrile is N#Cc1cc(F)cc(-c2cc3c(s2)CCCC32CCSC(N)=N2)c1.
What is the InChIKey of 3-(2-aminospiro[5,6-dihydro-1,3-thiazine-4,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl)-5-fluorobenzonitrile?
The InChIKey is UPWNPLUNTQEZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3S2/c19-13-7-11(10-20)6-12(8-13)16-9-14-15(24-16)2-1-3-18(14)4-5-23-17(21)22-18/h6-9H,1-5H2,(H2,21,22).
What are the key properties of 3-(2-aminospiro[5,6-dihydro-1,3-thiazine-4,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl)-5-fluorobenzonitrile?
3-(2-aminospiro[5,6-dihydro-1,3-thiazine-4,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl)-5-fluorobenzonitrile has a molecular weight of 357.48 g/mol, XLogP of 4.41, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminospiro[5,6-dihydro-1,3-thiazine-4,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl)-5-fluorobenzonitrile is sourced from PubChem (CID 72548375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).