3-[5-[(3S)-5-amino-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chlorothiophen-2-yl]benzonitrile

C20H20ClN3O3S2 — CID 89419863

IUPAC3-[5-[(3S)-5-amino-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chlorothiophen-2-yl]benzonitrile
SMILESC[C@@]1(c2sc(-c3cccc(C#N)c3)cc2Cl)CS(=O)(=O)C2(CCOCC2)C(N)=N1
InChIInChI=1S/C20H20ClN3O3S2/c1-19(12-29(25,26)20(18(23)24-19)5-7-27-8-6-20)17-15(21)10-16(28-17)14-4-2-3-13(9-14)11-22/h2-4,9-10H,5-8,12H2,1H3,(H2,23,24)/t19-/m0/s1
InChIKeyOWXWGPFRXDZKJL-IBGZPJMESA-N
MW449.99 g/mol
LogP3.49
Rot. Bonds2

About 3-[5-[(3S)-5-amino-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chlorothiophen-2-yl]benzonitrile

3-[5-[(3S)-5-amino-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chlorothiophen-2-yl]benzonitrile (PubChem CID 89419863) has the molecular formula C20H20ClN3O3S2 and a molecular weight of 449.99 g/mol. Its IUPAC name is 3-[5-[(3S)-5-amino-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chlorothiophen-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[(3S)-5-amino-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chlorothiophen-2-yl]benzonitrile
PubChem CID89419863
Molecular FormulaC20H20ClN3O3S2
Molecular Weight449.99 g/mol
Exact Mass449.06
IUPAC Name3-[5-[(3S)-5-amino-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chlorothiophen-2-yl]benzonitrile
SMILESC[C@@]1(c2sc(-c3cccc(C#N)c3)cc2Cl)CS(=O)(=O)C2(CCOCC2)C(N)=N1
InChIInChI=1S/C20H20ClN3O3S2/c1-19(12-29(25,26)20(18(23)24-19)5-7-27-8-6-20)17-15(21)10-16(28-17)14-4-2-3-13(9-14)11-22/h2-4,9-10H,5-8,12H2,1H3,(H2,23,24)/t19-/m0/s1
InChIKeyOWXWGPFRXDZKJL-IBGZPJMESA-N
XLogP3.49
TPSA105.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.99
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[5-[(3S)-5-amino-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chlorothiophen-2-yl]benzonitrile with MolForge

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Launch Full Analysis

Related Compounds

(3S)-3-[3-chloro-5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-3-methyl-1,1-dioxo-9-oxa-1lambda6-thia-4-azaspiro[5.5]undec-4-en-5-amine
CID 71532285
(3S)-3-[3-chloro-5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 89095169
3-[5-[(3S)-5-amino-3-methyl-1,1-dioxo-1lambda6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chlorothiophen-2-yl]benzonitrile
CID 89419832
5-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]-2-fluorobenzonitrile
CID 90137869
4-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]-2-(trifluoromethyl)benzonitrile
CID 90137872
3-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]-2-fluorobenzonitrile
CID 90137873
3-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]-5-chlorobenzonitrile
CID 90137871
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-[3-Chloro-5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-3-methyl-1,1-dioxo-9-oxa-1lambda6-thia-4-azaspiro[5.5]undec-4-en-5-amine
CID 78101301
(3S)-3-[3-chloro-5-(4-fluoro-3-methylphenyl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 90137860
3-[5-[(3S)-5-amino-6,6-bis(methoxymethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorothiophen-2-yl]benzonitrile
CID 90137942
3-[5-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-chlorothiophen-2-yl]-2-fluorobenzonitrile
CID 123334237

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3S)-5-amino-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chlorothiophen-2-yl]benzonitrile?
The IUPAC name of 3-[5-[(3S)-5-amino-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chlorothiophen-2-yl]benzonitrile (CID 89419863) is 3-[5-[(3S)-5-amino-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chlorothiophen-2-yl]benzonitrile.
What is the SMILES notation for 3-[5-[(3S)-5-amino-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chlorothiophen-2-yl]benzonitrile?
The canonical SMILES for 3-[5-[(3S)-5-amino-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chlorothiophen-2-yl]benzonitrile is C[C@@]1(c2sc(-c3cccc(C#N)c3)cc2Cl)CS(=O)(=O)C2(CCOCC2)C(N)=N1.
What is the InChIKey of 3-[5-[(3S)-5-amino-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chlorothiophen-2-yl]benzonitrile?
The InChIKey is OWXWGPFRXDZKJL-IBGZPJMESA-N. The full InChI is InChI=1S/C20H20ClN3O3S2/c1-19(12-29(25,26)20(18(23)24-19)5-7-27-8-6-20)17-15(21)10-16(28-17)14-4-2-3-13(9-14)11-22/h2-4,9-10H,5-8,12H2,1H3,(H2,23,24)/t19-/m0/s1.
What are the key properties of 3-[5-[(3S)-5-amino-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chlorothiophen-2-yl]benzonitrile?
3-[5-[(3S)-5-amino-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chlorothiophen-2-yl]benzonitrile has a molecular weight of 449.99 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3S)-5-amino-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chlorothiophen-2-yl]benzonitrile is sourced from PubChem (CID 89419863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).