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

C18H17N3S2 — CID 72550437

IUPAC3-(2-aminospiro[5,6-dihydro-1,3-thiazine-4,7'-5,6-dihydro-4H-1-benzothiophene]-2'-yl)benzonitrile
SMILESN#Cc1cccc(-c2cc3c(s2)C2(CCC3)CCSC(N)=N2)c1
InChIInChI=1S/C18H17N3S2/c19-11-12-3-1-4-13(9-12)15-10-14-5-2-6-18(16(14)23-15)7-8-22-17(20)21-18/h1,3-4,9-10H,2,5-8H2,(H2,20,21)
InChIKeyWSHYVVBZQRPKDW-UHFFFAOYSA-N
MW339.49 g/mol
LogP4.27
Rot. Bonds1

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

3-(2-aminospiro[5,6-dihydro-1,3-thiazine-4,7'-5,6-dihydro-4H-1-benzothiophene]-2'-yl)benzonitrile (PubChem CID 72550437) has the molecular formula C18H17N3S2 and a molecular weight of 339.49 g/mol. Its IUPAC name is 3-(2-aminospiro[5,6-dihydro-1,3-thiazine-4,7'-5,6-dihydro-4H-1-benzothiophene]-2'-yl)benzonitrile.

Molecular Properties

Compound Name3-(2-aminospiro[5,6-dihydro-1,3-thiazine-4,7'-5,6-dihydro-4H-1-benzothiophene]-2'-yl)benzonitrile
PubChem CID72550437
Molecular FormulaC18H17N3S2
Molecular Weight339.49 g/mol
Exact Mass339.09
IUPAC Name3-(2-aminospiro[5,6-dihydro-1,3-thiazine-4,7'-5,6-dihydro-4H-1-benzothiophene]-2'-yl)benzonitrile
SMILESN#Cc1cccc(-c2cc3c(s2)C2(CCC3)CCSC(N)=N2)c1
InChIInChI=1S/C18H17N3S2/c19-11-12-3-1-4-13(9-12)15-10-14-5-2-6-18(16(14)23-15)7-8-22-17(20)21-18/h1,3-4,9-10H,2,5-8H2,(H2,20,21)
InChIKeyWSHYVVBZQRPKDW-UHFFFAOYSA-N
XLogP4.27
TPSA62.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.49
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-aminospiro[5,6-dihydro-1,3-thiazine-4,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl)-5-fluorobenzonitrile
CID 72548375
3-[5-(3-cyanophenyl)thiophen-2-yl]benzonitrile
CID 11243141
3-(2-amino-1,3-thiazol-5-yl)benzonitrile
CID 61025504
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-[5-[(3S)-5-amino-6,6-bis(methoxymethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]benzonitrile
CID 90137909
3-(5-bromo-4-methylthiophen-2-yl)benzonitrile
CID 132540534
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-[5-[(7S)-5-amino-7-methyl-8H-pyrido[4,3-d]pyrimidin-7-yl]-4-chlorothiophen-2-yl]benzonitrile
CID 118974589
CID 58197591
CID 58197591
3-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]benzonitrile
CID 71532117
3-[5-[(5S)-3-amino-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-5-yl]thiophen-2-yl]benzonitrile
CID 161395318
3-[5-[2-amino-5-[4-(1-cyanocyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile
CID 70131501

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminospiro[5,6-dihydro-1,3-thiazine-4,7'-5,6-dihydro-4H-1-benzothiophene]-2'-yl)benzonitrile?
The IUPAC name of 3-(2-aminospiro[5,6-dihydro-1,3-thiazine-4,7'-5,6-dihydro-4H-1-benzothiophene]-2'-yl)benzonitrile (CID 72550437) is 3-(2-aminospiro[5,6-dihydro-1,3-thiazine-4,7'-5,6-dihydro-4H-1-benzothiophene]-2'-yl)benzonitrile.
What is the SMILES notation for 3-(2-aminospiro[5,6-dihydro-1,3-thiazine-4,7'-5,6-dihydro-4H-1-benzothiophene]-2'-yl)benzonitrile?
The canonical SMILES for 3-(2-aminospiro[5,6-dihydro-1,3-thiazine-4,7'-5,6-dihydro-4H-1-benzothiophene]-2'-yl)benzonitrile is N#Cc1cccc(-c2cc3c(s2)C2(CCC3)CCSC(N)=N2)c1.
What is the InChIKey of 3-(2-aminospiro[5,6-dihydro-1,3-thiazine-4,7'-5,6-dihydro-4H-1-benzothiophene]-2'-yl)benzonitrile?
The InChIKey is WSHYVVBZQRPKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3S2/c19-11-12-3-1-4-13(9-12)15-10-14-5-2-6-18(16(14)23-15)7-8-22-17(20)21-18/h1,3-4,9-10H,2,5-8H2,(H2,20,21).
What are the key properties of 3-(2-aminospiro[5,6-dihydro-1,3-thiazine-4,7'-5,6-dihydro-4H-1-benzothiophene]-2'-yl)benzonitrile?
3-(2-aminospiro[5,6-dihydro-1,3-thiazine-4,7'-5,6-dihydro-4H-1-benzothiophene]-2'-yl)benzonitrile has a molecular weight of 339.49 g/mol, XLogP of 4.27, 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-4,7'-5,6-dihydro-4H-1-benzothiophene]-2'-yl)benzonitrile is sourced from PubChem (CID 72550437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).