8-[3-chloro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine

C20H19ClN4O4S2 — CID 78101343

IUPAC8-[3-chloro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine
SMILESCC1(c2sc(-c3cccc(-c4nnco4)c3)cc2Cl)CS(=O)(=O)C2(CCOC2)C(N)=N1
InChIInChI=1S/C20H19ClN4O4S2/c1-19(10-31(26,27)20(18(22)24-19)5-6-28-9-20)16-14(21)8-15(30-16)12-3-2-4-13(7-12)17-25-23-11-29-17/h2-4,7-8,11H,5-6,9-10H2,1H3,(H2,22,24)
InChIKeyHWLPUVPUYORSNI-UHFFFAOYSA-N
MW478.98 g/mol
LogP3.28
Rot. Bonds3

About 8-[3-chloro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine

8-[3-chloro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine (PubChem CID 78101343) has the molecular formula C20H19ClN4O4S2 and a molecular weight of 478.98 g/mol. Its IUPAC name is 8-[3-chloro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine.

Molecular Properties

Compound Name8-[3-chloro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine
PubChem CID78101343
Molecular FormulaC20H19ClN4O4S2
Molecular Weight478.98 g/mol
Exact Mass478.05
IUPAC Name8-[3-chloro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine
SMILESCC1(c2sc(-c3cccc(-c4nnco4)c3)cc2Cl)CS(=O)(=O)C2(CCOC2)C(N)=N1
InChIInChI=1S/C20H19ClN4O4S2/c1-19(10-31(26,27)20(18(22)24-19)5-6-28-9-20)16-14(21)8-15(30-16)12-3-2-4-13(7-12)17-25-23-11-29-17/h2-4,7-8,11H,5-6,9-10H2,1H3,(H2,22,24)
InChIKeyHWLPUVPUYORSNI-UHFFFAOYSA-N
XLogP3.28
TPSA120.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.98
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 8-[3-chloro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[3-chloro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine?
The IUPAC name of 8-[3-chloro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine (CID 78101343) is 8-[3-chloro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine.
What is the SMILES notation for 8-[3-chloro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine?
The canonical SMILES for 8-[3-chloro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine is CC1(c2sc(-c3cccc(-c4nnco4)c3)cc2Cl)CS(=O)(=O)C2(CCOC2)C(N)=N1.
What is the InChIKey of 8-[3-chloro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine?
The InChIKey is HWLPUVPUYORSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O4S2/c1-19(10-31(26,27)20(18(22)24-19)5-6-28-9-20)16-14(21)8-15(30-16)12-3-2-4-13(7-12)17-25-23-11-29-17/h2-4,7-8,11H,5-6,9-10H2,1H3,(H2,22,24).
What are the key properties of 8-[3-chloro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine?
8-[3-chloro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine has a molecular weight of 478.98 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-chloro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine is sourced from PubChem (CID 78101343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).