1'-[(5-chlorothiophen-2-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-one

C19H13ClN2O4S — CID 25227029

IUPAC1'-[(5-chlorothiophen-2-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-one
SMILESO=C1N(Cc2ccc(Cl)s2)n2cccc2C12COc1cc3c(cc12)OCO3
InChIInChI=1S/C19H13ClN2O4S/c20-17-4-3-11(27-17)8-22-18(23)19(16-2-1-5-21(16)22)9-24-13-7-15-14(6-12(13)19)25-10-26-15/h1-7H,8-10H2
InChIKeySJUBHDCTLMBPSG-UHFFFAOYSA-N
MW400.84 g/mol
LogP3.29
Rot. Bonds2

About 1'-[(5-chlorothiophen-2-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-one

1'-[(5-chlorothiophen-2-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-one (PubChem CID 25227029) has the molecular formula C19H13ClN2O4S and a molecular weight of 400.84 g/mol. Its IUPAC name is 1'-[(5-chlorothiophen-2-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-one.

Molecular Properties

Compound Name1'-[(5-chlorothiophen-2-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-one
PubChem CID25227029
Molecular FormulaC19H13ClN2O4S
Molecular Weight400.84 g/mol
Exact Mass400.03
IUPAC Name1'-[(5-chlorothiophen-2-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-one
SMILESO=C1N(Cc2ccc(Cl)s2)n2cccc2C12COc1cc3c(cc12)OCO3
InChIInChI=1S/C19H13ClN2O4S/c20-17-4-3-11(27-17)8-22-18(23)19(16-2-1-5-21(16)22)9-24-13-7-15-14(6-12(13)19)25-10-26-15/h1-7H,8-10H2
InChIKeySJUBHDCTLMBPSG-UHFFFAOYSA-N
XLogP3.29
TPSA52.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.84
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1'-[(5-chlorothiophen-2-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1'-[(5-chlorothiophen-2-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-one?
The IUPAC name of 1'-[(5-chlorothiophen-2-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-one (CID 25227029) is 1'-[(5-chlorothiophen-2-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-one.
What is the SMILES notation for 1'-[(5-chlorothiophen-2-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-one?
The canonical SMILES for 1'-[(5-chlorothiophen-2-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-one is O=C1N(Cc2ccc(Cl)s2)n2cccc2C12COc1cc3c(cc12)OCO3.
What is the InChIKey of 1'-[(5-chlorothiophen-2-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-one?
The InChIKey is SJUBHDCTLMBPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN2O4S/c20-17-4-3-11(27-17)8-22-18(23)19(16-2-1-5-21(16)22)9-24-13-7-15-14(6-12(13)19)25-10-26-15/h1-7H,8-10H2.
What are the key properties of 1'-[(5-chlorothiophen-2-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-one?
1'-[(5-chlorothiophen-2-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-one has a molecular weight of 400.84 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(5-chlorothiophen-2-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-one is sourced from PubChem (CID 25227029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).