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

C21H22ClN3O2S2 — CID 89419832

IUPAC3-[5-[(3S)-5-amino-3-methyl-1,1-dioxo-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(CCCCC2)C(N)=N1
InChIInChI=1S/C21H22ClN3O2S2/c1-20(13-29(26,27)21(19(24)25-20)8-3-2-4-9-21)18-16(22)11-17(28-18)15-7-5-6-14(10-15)12-23/h5-7,10-11H,2-4,8-9,13H2,1H3,(H2,24,25)/t20-/m0/s1
InChIKeyLKRYRZKODNHHGO-FQEVSTJZSA-N
MW448.01 g/mol
LogP4.64
Rot. Bonds2

About 3-[5-[(3S)-5-amino-3-methyl-1,1-dioxo-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-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chlorothiophen-2-yl]benzonitrile (PubChem CID 89419832) has the molecular formula C21H22ClN3O2S2 and a molecular weight of 448.01 g/mol. Its IUPAC name is 3-[5-[(3S)-5-amino-3-methyl-1,1-dioxo-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-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chlorothiophen-2-yl]benzonitrile
PubChem CID89419832
Molecular FormulaC21H22ClN3O2S2
Molecular Weight448.01 g/mol
Exact Mass447.08
IUPAC Name3-[5-[(3S)-5-amino-3-methyl-1,1-dioxo-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(CCCCC2)C(N)=N1
InChIInChI=1S/C21H22ClN3O2S2/c1-20(13-29(26,27)21(19(24)25-20)8-3-2-4-9-21)18-16(22)11-17(28-18)15-7-5-6-14(10-15)12-23/h5-7,10-11H,2-4,8-9,13H2,1H3,(H2,24,25)/t20-/m0/s1
InChIKeyLKRYRZKODNHHGO-FQEVSTJZSA-N
XLogP4.64
TPSA96.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.01
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3S)-5-amino-3-methyl-1,1-dioxo-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-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chlorothiophen-2-yl]benzonitrile (CID 89419832) is 3-[5-[(3S)-5-amino-3-methyl-1,1-dioxo-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-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-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(CCCCC2)C(N)=N1.
What is the InChIKey of 3-[5-[(3S)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chlorothiophen-2-yl]benzonitrile?
The InChIKey is LKRYRZKODNHHGO-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H22ClN3O2S2/c1-20(13-29(26,27)21(19(24)25-20)8-3-2-4-9-21)18-16(22)11-17(28-18)15-7-5-6-14(10-15)12-23/h5-7,10-11H,2-4,8-9,13H2,1H3,(H2,24,25)/t20-/m0/s1.
What are the key properties of 3-[5-[(3S)-5-amino-3-methyl-1,1-dioxo-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-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chlorothiophen-2-yl]benzonitrile has a molecular weight of 448.01 g/mol, XLogP of 4.64, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3S)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chlorothiophen-2-yl]benzonitrile is sourced from PubChem (CID 89419832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).