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

C20H21ClN4O2S2 — CID 89419831

IUPAC5-[5-[(3S)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chlorothiophen-2-yl]pyridine-3-carbonitrile
SMILESC[C@@]1(c2sc(-c3cncc(C#N)c3)cc2Cl)CS(=O)(=O)C2(CCCCC2)C(N)=N1
InChIInChI=1S/C20H21ClN4O2S2/c1-19(12-29(26,27)20(18(23)25-19)5-3-2-4-6-20)17-15(21)8-16(28-17)14-7-13(9-22)10-24-11-14/h7-8,10-11H,2-6,12H2,1H3,(H2,23,25)/t19-/m0/s1
InChIKeyLFYVWDBBKHUQRB-IBGZPJMESA-N
MW449.00 g/mol
LogP4.04
Rot. Bonds2

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

5-[5-[(3S)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chlorothiophen-2-yl]pyridine-3-carbonitrile (PubChem CID 89419831) has the molecular formula C20H21ClN4O2S2 and a molecular weight of 449.00 g/mol. Its IUPAC name is 5-[5-[(3S)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chlorothiophen-2-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[5-[(3S)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chlorothiophen-2-yl]pyridine-3-carbonitrile
PubChem CID89419831
Molecular FormulaC20H21ClN4O2S2
Molecular Weight449.00 g/mol
Exact Mass448.08
IUPAC Name5-[5-[(3S)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chlorothiophen-2-yl]pyridine-3-carbonitrile
SMILESC[C@@]1(c2sc(-c3cncc(C#N)c3)cc2Cl)CS(=O)(=O)C2(CCCCC2)C(N)=N1
InChIInChI=1S/C20H21ClN4O2S2/c1-19(12-29(26,27)20(18(23)25-19)5-3-2-4-6-20)17-15(21)8-16(28-17)14-7-13(9-22)10-24-11-14/h7-8,10-11H,2-6,12H2,1H3,(H2,23,25)/t19-/m0/s1
InChIKeyLFYVWDBBKHUQRB-IBGZPJMESA-N
XLogP4.04
TPSA109.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.00
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(3S)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chlorothiophen-2-yl]pyridine-3-carbonitrile?
The IUPAC name of 5-[5-[(3S)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chlorothiophen-2-yl]pyridine-3-carbonitrile (CID 89419831) is 5-[5-[(3S)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chlorothiophen-2-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[5-[(3S)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chlorothiophen-2-yl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[5-[(3S)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chlorothiophen-2-yl]pyridine-3-carbonitrile is C[C@@]1(c2sc(-c3cncc(C#N)c3)cc2Cl)CS(=O)(=O)C2(CCCCC2)C(N)=N1.
What is the InChIKey of 5-[5-[(3S)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chlorothiophen-2-yl]pyridine-3-carbonitrile?
The InChIKey is LFYVWDBBKHUQRB-IBGZPJMESA-N. The full InChI is InChI=1S/C20H21ClN4O2S2/c1-19(12-29(26,27)20(18(23)25-19)5-3-2-4-6-20)17-15(21)8-16(28-17)14-7-13(9-22)10-24-11-14/h7-8,10-11H,2-6,12H2,1H3,(H2,23,25)/t19-/m0/s1.
What are the key properties of 5-[5-[(3S)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chlorothiophen-2-yl]pyridine-3-carbonitrile?
5-[5-[(3S)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chlorothiophen-2-yl]pyridine-3-carbonitrile has a molecular weight of 449.00 g/mol, XLogP of 4.04, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(3S)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chlorothiophen-2-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 89419831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).