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

C19H13ClN2O3S2 — CID 89278153

IUPAC1'-[(5-chlorothiophen-2-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-thione
SMILESS=C1N(Cc2ccc(Cl)s2)n2cccc2C12COc1cc3c(cc12)OCO3
InChIInChI=1S/C19H13ClN2O3S2/c20-17-4-3-11(27-17)8-22-18(26)19(16-2-1-5-21(16)22)9-23-13-7-15-14(6-12(13)19)24-10-25-15/h1-7H,8-10H2
InChIKeyTUVRDBIENAGUDY-UHFFFAOYSA-N
MW416.91 g/mol
LogP4.09
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'-thione

1'-[(5-chlorothiophen-2-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-thione (PubChem CID 89278153) has the molecular formula C19H13ClN2O3S2 and a molecular weight of 416.91 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'-thione.

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'-thione
PubChem CID89278153
Molecular FormulaC19H13ClN2O3S2
Molecular Weight416.91 g/mol
Exact Mass416.01
IUPAC Name1'-[(5-chlorothiophen-2-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-thione
SMILESS=C1N(Cc2ccc(Cl)s2)n2cccc2C12COc1cc3c(cc12)OCO3
InChIInChI=1S/C19H13ClN2O3S2/c20-17-4-3-11(27-17)8-22-18(26)19(16-2-1-5-21(16)22)9-23-13-7-15-14(6-12(13)19)24-10-25-15/h1-7H,8-10H2
InChIKeyTUVRDBIENAGUDY-UHFFFAOYSA-N
XLogP4.09
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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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'-thione?
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'-thione (CID 89278153) is 1'-[(5-chlorothiophen-2-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-thione.
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'-thione?
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'-thione is S=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'-thione?
The InChIKey is TUVRDBIENAGUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN2O3S2/c20-17-4-3-11(27-17)8-22-18(26)19(16-2-1-5-21(16)22)9-23-13-7-15-14(6-12(13)19)24-10-25-15/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'-thione?
1'-[(5-chlorothiophen-2-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-thione has a molecular weight of 416.91 g/mol, XLogP of 4.09, 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'-thione is sourced from PubChem (CID 89278153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).