5-(3,4-dibromo-5-chlorothiophen-2-yl)-6-oxa-4-azaspiro[2.4]hept-4-en-7-one

C9H4Br2ClNO2S — CID 156526309

IUPAC5-(3,4-dibromo-5-chlorothiophen-2-yl)-6-oxa-4-azaspiro[2.4]hept-4-en-7-one
SMILESO=C1OC(c2sc(Cl)c(Br)c2Br)=NC12CC2
InChIInChI=1S/C9H4Br2ClNO2S/c10-3-4(11)6(12)16-5(3)7-13-9(1-2-9)8(14)15-7/h1-2H2
InChIKeyOTTIQLZVWQCGOX-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.76
Rot. Bonds1

About 5-(3,4-dibromo-5-chlorothiophen-2-yl)-6-oxa-4-azaspiro[2.4]hept-4-en-7-one

5-(3,4-dibromo-5-chlorothiophen-2-yl)-6-oxa-4-azaspiro[2.4]hept-4-en-7-one (PubChem CID 156526309) has the molecular formula C9H4Br2ClNO2S and a molecular weight of 385.46 g/mol. Its IUPAC name is 5-(3,4-dibromo-5-chlorothiophen-2-yl)-6-oxa-4-azaspiro[2.4]hept-4-en-7-one.

Molecular Properties

Compound Name5-(3,4-dibromo-5-chlorothiophen-2-yl)-6-oxa-4-azaspiro[2.4]hept-4-en-7-one
PubChem CID156526309
Molecular FormulaC9H4Br2ClNO2S
Molecular Weight385.46 g/mol
Exact Mass382.80
IUPAC Name5-(3,4-dibromo-5-chlorothiophen-2-yl)-6-oxa-4-azaspiro[2.4]hept-4-en-7-one
SMILESO=C1OC(c2sc(Cl)c(Br)c2Br)=NC12CC2
InChIInChI=1S/C9H4Br2ClNO2S/c10-3-4(11)6(12)16-5(3)7-13-9(1-2-9)8(14)15-7/h1-2H2
InChIKeyOTTIQLZVWQCGOX-UHFFFAOYSA-N
XLogP3.76
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dibromo-5-chlorothiophen-2-yl)-6-oxa-4-azaspiro[2.4]hept-4-en-7-one?
The IUPAC name of 5-(3,4-dibromo-5-chlorothiophen-2-yl)-6-oxa-4-azaspiro[2.4]hept-4-en-7-one (CID 156526309) is 5-(3,4-dibromo-5-chlorothiophen-2-yl)-6-oxa-4-azaspiro[2.4]hept-4-en-7-one.
What is the SMILES notation for 5-(3,4-dibromo-5-chlorothiophen-2-yl)-6-oxa-4-azaspiro[2.4]hept-4-en-7-one?
The canonical SMILES for 5-(3,4-dibromo-5-chlorothiophen-2-yl)-6-oxa-4-azaspiro[2.4]hept-4-en-7-one is O=C1OC(c2sc(Cl)c(Br)c2Br)=NC12CC2.
What is the InChIKey of 5-(3,4-dibromo-5-chlorothiophen-2-yl)-6-oxa-4-azaspiro[2.4]hept-4-en-7-one?
The InChIKey is OTTIQLZVWQCGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Br2ClNO2S/c10-3-4(11)6(12)16-5(3)7-13-9(1-2-9)8(14)15-7/h1-2H2.
What are the key properties of 5-(3,4-dibromo-5-chlorothiophen-2-yl)-6-oxa-4-azaspiro[2.4]hept-4-en-7-one?
5-(3,4-dibromo-5-chlorothiophen-2-yl)-6-oxa-4-azaspiro[2.4]hept-4-en-7-one has a molecular weight of 385.46 g/mol, XLogP of 3.76, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dibromo-5-chlorothiophen-2-yl)-6-oxa-4-azaspiro[2.4]hept-4-en-7-one is sourced from PubChem (CID 156526309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).