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

C43H37N7OS3 — CID 137081485

IUPAC3-[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
SMILESCN1C(=O)C2(CCCc3sc(-c4cccc(C#N)c4)cc32)N/C1=N/C1CC(Cc2ccccc2)C2(CCSC(N)=N2)c2cc(-c3cccc(C#N)c3)sc21
InChIInChI=1S/C43H37N7OS3/c1-50-39(51)43(15-7-14-35-32(43)22-36(53-35)29-12-5-10-27(18-29)24-44)49-41(50)47-34-21-31(20-26-8-3-2-4-9-26)42(16-17-52-40(46)48-42)33-23-37(54-38(33)34)30-13-6-11-28(19-30)25-45/h2-6,8-13,18-19,22-23,31,34H,7,14-17,20-21H2,1H3,(H2,46,48)(H,47,49)
InChIKeyPIVWVJRPQTXPLJ-UHFFFAOYSA-N
MW764.02 g/mol
LogP8.49
Rot. Bonds5

About 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

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 (PubChem CID 137081485) has the molecular formula C43H37N7OS3 and a molecular weight of 764.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID137081485
Molecular FormulaC43H37N7OS3
Molecular Weight764.02 g/mol
Exact Mass763.22
IUPAC Name3-[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
SMILESCN1C(=O)C2(CCCc3sc(-c4cccc(C#N)c4)cc32)N/C1=N/C1CC(Cc2ccccc2)C2(CCSC(N)=N2)c2cc(-c3cccc(C#N)c3)sc21
InChIInChI=1S/C43H37N7OS3/c1-50-39(51)43(15-7-14-35-32(43)22-36(53-35)29-12-5-10-27(18-29)24-44)49-41(50)47-34-21-31(20-26-8-3-2-4-9-26)42(16-17-52-40(46)48-42)33-23-37(54-38(33)34)30-13-6-11-28(19-30)25-45/h2-6,8-13,18-19,22-23,31,34H,7,14-17,20-21H2,1H3,(H2,46,48)(H,47,49)
InChIKeyPIVWVJRPQTXPLJ-UHFFFAOYSA-N
XLogP8.49
TPSA130.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.02
LogP ≤ 58.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

3-(2-aminospiro[5,6-dihydro-1,3-thiazine-4,7'-5,6-dihydro-4H-1-benzothiophene]-2'-yl)benzonitrile
CID 72550437
3-(2-aminospiro[5,6-dihydro-1,3-thiazine-4,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl)-5-fluorobenzonitrile
CID 72548375
3-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]benzonitrile
CID 59387179
3-[5-[(4S,5R)-2-amino-5-(4-ethylsulfonylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile
CID 70130487
3-(1-benzyl-4-methyl-2,5-dioxoimidazolidin-4-yl)benzonitrile
CID 47092850
2-methyl-2'-(3-methylphenyl)spiro[1,2,4-oxadiazole-5,4'-6,7-dihydro-5H-1-benzothiophene]-3-amine
CID 118033112
3-[3-(3-amino-2,5-dimethyl-1-oxo-2,4-diazaspiro[5.5]undec-3-en-5-yl)phenyl]benzonitrile
CID 15982303
2'-amino-3'-benzyl-2-tert-butylspiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazole]-4'-one
CID 118033047
3-[5-[2-amino-5-[4-(1-cyanocyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile
CID 70131501
3-[3-(2-amino-4-cyclopropyl-1-methyl-5-oxoimidazol-4-yl)phenyl]benzonitrile
CID 11624078
3-[4-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile
CID 59387262
CID 58197581
CID 58197581

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1C(=O)C2(CCCc3sc(-c4cccc(C#N)c4)cc32)N/C1=N/C1CC(Cc2ccccc2)C2(CCSC(N)=N2)c2cc(-c3cccc(C#N)c3)sc21.
What is the InChIKey of 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?
The InChIKey is PIVWVJRPQTXPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H37N7OS3/c1-50-39(51)43(15-7-14-35-32(43)22-36(53-35)29-12-5-10-27(18-29)24-44)49-41(50)47-34-21-31(20-26-8-3-2-4-9-26)42(16-17-52-40(46)48-42)33-23-37(54-38(33)34)30-13-6-11-28(19-30)25-45/h2-6,8-13,18-19,22-23,31,34H,7,14-17,20-21H2,1H3,(H2,46,48)(H,47,49).
What are the key properties of 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?
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 has a molecular weight of 764.02 g/mol, XLogP of 8.49, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137081485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).