4-(furan-2-ylmethylsulfanyl)-6-nitro-3-(1,3-oxathiolan-2-yl)-1-phenylindazole

C21H17N3O4S2 — CID 3897180

IUPAC4-(furan-2-ylmethylsulfanyl)-6-nitro-3-(1,3-oxathiolan-2-yl)-1-phenylindazole
SMILESO=[N+]([O-])c1cc(SCc2ccco2)c2c(C3OCCS3)nn(-c3ccccc3)c2c1
InChIInChI=1S/C21H17N3O4S2/c25-24(26)15-11-17-19(18(12-15)30-13-16-7-4-8-27-16)20(21-28-9-10-29-21)22-23(17)14-5-2-1-3-6-14/h1-8,11-12,21H,9-10,13H2
InChIKeyYNBDPEPSMBFDGC-UHFFFAOYSA-N
MW439.52 g/mol
LogP5.58
Rot. Bonds6

About 4-(furan-2-ylmethylsulfanyl)-6-nitro-3-(1,3-oxathiolan-2-yl)-1-phenylindazole

4-(furan-2-ylmethylsulfanyl)-6-nitro-3-(1,3-oxathiolan-2-yl)-1-phenylindazole (PubChem CID 3897180) has the molecular formula C21H17N3O4S2 and a molecular weight of 439.52 g/mol. Its IUPAC name is 4-(furan-2-ylmethylsulfanyl)-6-nitro-3-(1,3-oxathiolan-2-yl)-1-phenylindazole.

Molecular Properties

Compound Name4-(furan-2-ylmethylsulfanyl)-6-nitro-3-(1,3-oxathiolan-2-yl)-1-phenylindazole
PubChem CID3897180
Molecular FormulaC21H17N3O4S2
Molecular Weight439.52 g/mol
Exact Mass439.07
IUPAC Name4-(furan-2-ylmethylsulfanyl)-6-nitro-3-(1,3-oxathiolan-2-yl)-1-phenylindazole
SMILESO=[N+]([O-])c1cc(SCc2ccco2)c2c(C3OCCS3)nn(-c3ccccc3)c2c1
InChIInChI=1S/C21H17N3O4S2/c25-24(26)15-11-17-19(18(12-15)30-13-16-7-4-8-27-16)20(21-28-9-10-29-21)22-23(17)14-5-2-1-3-6-14/h1-8,11-12,21H,9-10,13H2
InChIKeyYNBDPEPSMBFDGC-UHFFFAOYSA-N
XLogP5.58
TPSA83.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.52
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-ylmethylsulfanyl)-6-nitro-3-(1,3-oxathiolan-2-yl)-1-phenylindazole?
The IUPAC name of 4-(furan-2-ylmethylsulfanyl)-6-nitro-3-(1,3-oxathiolan-2-yl)-1-phenylindazole (CID 3897180) is 4-(furan-2-ylmethylsulfanyl)-6-nitro-3-(1,3-oxathiolan-2-yl)-1-phenylindazole.
What is the SMILES notation for 4-(furan-2-ylmethylsulfanyl)-6-nitro-3-(1,3-oxathiolan-2-yl)-1-phenylindazole?
The canonical SMILES for 4-(furan-2-ylmethylsulfanyl)-6-nitro-3-(1,3-oxathiolan-2-yl)-1-phenylindazole is O=[N+]([O-])c1cc(SCc2ccco2)c2c(C3OCCS3)nn(-c3ccccc3)c2c1.
What is the InChIKey of 4-(furan-2-ylmethylsulfanyl)-6-nitro-3-(1,3-oxathiolan-2-yl)-1-phenylindazole?
The InChIKey is YNBDPEPSMBFDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4S2/c25-24(26)15-11-17-19(18(12-15)30-13-16-7-4-8-27-16)20(21-28-9-10-29-21)22-23(17)14-5-2-1-3-6-14/h1-8,11-12,21H,9-10,13H2.
What are the key properties of 4-(furan-2-ylmethylsulfanyl)-6-nitro-3-(1,3-oxathiolan-2-yl)-1-phenylindazole?
4-(furan-2-ylmethylsulfanyl)-6-nitro-3-(1,3-oxathiolan-2-yl)-1-phenylindazole has a molecular weight of 439.52 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-ylmethylsulfanyl)-6-nitro-3-(1,3-oxathiolan-2-yl)-1-phenylindazole is sourced from PubChem (CID 3897180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).