2-[5-[2-[4-(5-methyl-2H-1,2,5-oxadiazol-3-yl)phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde

C23H21N5O3S — CID 129019293

IUPAC2-[5-[2-[4-(5-methyl-2H-1,2,5-oxadiazol-3-yl)phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde
SMILESCN1C=C(c2ccc(-c3cc4sc(-c5cnc(C6CCCN6C=O)[nH]5)cc4o3)cc2)NO1
InChIInChI=1S/C23H21N5O3S/c1-27-12-17(26-31-27)14-4-6-15(7-5-14)19-9-22-20(30-19)10-21(32-22)16-11-24-23(25-16)18-3-2-8-28(18)13-29/h4-7,9-13,18,26H,2-3,8H2,1H3,(H,24,25)
InChIKeyHUMXTGSPMXLKTA-UHFFFAOYSA-N
MW447.52 g/mol
LogP4.52
Rot. Bonds5

About 2-[5-[2-[4-(5-methyl-2H-1,2,5-oxadiazol-3-yl)phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde

2-[5-[2-[4-(5-methyl-2H-1,2,5-oxadiazol-3-yl)phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde (PubChem CID 129019293) has the molecular formula C23H21N5O3S and a molecular weight of 447.52 g/mol. Its IUPAC name is 2-[5-[2-[4-(5-methyl-2H-1,2,5-oxadiazol-3-yl)phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde.

Molecular Properties

Compound Name2-[5-[2-[4-(5-methyl-2H-1,2,5-oxadiazol-3-yl)phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde
PubChem CID129019293
Molecular FormulaC23H21N5O3S
Molecular Weight447.52 g/mol
Exact Mass447.14
IUPAC Name2-[5-[2-[4-(5-methyl-2H-1,2,5-oxadiazol-3-yl)phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde
SMILESCN1C=C(c2ccc(-c3cc4sc(-c5cnc(C6CCCN6C=O)[nH]5)cc4o3)cc2)NO1
InChIInChI=1S/C23H21N5O3S/c1-27-12-17(26-31-27)14-4-6-15(7-5-14)19-9-22-20(30-19)10-21(32-22)16-11-24-23(25-16)18-3-2-8-28(18)13-29/h4-7,9-13,18,26H,2-3,8H2,1H3,(H,24,25)
InChIKeyHUMXTGSPMXLKTA-UHFFFAOYSA-N
XLogP4.52
TPSA86.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[4-(5-methyl-2H-1,2,5-oxadiazol-3-yl)phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde?
The IUPAC name of 2-[5-[2-[4-(5-methyl-2H-1,2,5-oxadiazol-3-yl)phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde (CID 129019293) is 2-[5-[2-[4-(5-methyl-2H-1,2,5-oxadiazol-3-yl)phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde.
What is the SMILES notation for 2-[5-[2-[4-(5-methyl-2H-1,2,5-oxadiazol-3-yl)phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde?
The canonical SMILES for 2-[5-[2-[4-(5-methyl-2H-1,2,5-oxadiazol-3-yl)phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde is CN1C=C(c2ccc(-c3cc4sc(-c5cnc(C6CCCN6C=O)[nH]5)cc4o3)cc2)NO1.
What is the InChIKey of 2-[5-[2-[4-(5-methyl-2H-1,2,5-oxadiazol-3-yl)phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde?
The InChIKey is HUMXTGSPMXLKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3S/c1-27-12-17(26-31-27)14-4-6-15(7-5-14)19-9-22-20(30-19)10-21(32-22)16-11-24-23(25-16)18-3-2-8-28(18)13-29/h4-7,9-13,18,26H,2-3,8H2,1H3,(H,24,25).
What are the key properties of 2-[5-[2-[4-(5-methyl-2H-1,2,5-oxadiazol-3-yl)phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde?
2-[5-[2-[4-(5-methyl-2H-1,2,5-oxadiazol-3-yl)phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde has a molecular weight of 447.52 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[4-(5-methyl-2H-1,2,5-oxadiazol-3-yl)phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde is sourced from PubChem (CID 129019293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).