5-[2-[4-(1H-imidazol-5-yl)phenyl]thieno[3,2-b]furan-5-yl]-2-pyrrolidin-2-yl-1H-imidazole

C22H19N5OS — CID 129019346

IUPAC5-[2-[4-(1H-imidazol-5-yl)phenyl]thieno[3,2-b]furan-5-yl]-2-pyrrolidin-2-yl-1H-imidazole
SMILESc1ncc(-c2ccc(-c3cc4sc(-c5cnc(C6CCCN6)[nH]5)cc4o3)cc2)[nH]1
InChIInChI=1S/C22H19N5OS/c1-2-15(24-7-1)22-25-11-17(27-22)20-9-19-21(29-20)8-18(28-19)14-5-3-13(4-6-14)16-10-23-12-26-16/h3-6,8-12,15,24H,1-2,7H2,(H,23,26)(H,25,27)
InChIKeyDXKRBPQAVOFWBQ-UHFFFAOYSA-N
MW401.50 g/mol
LogP5.37
Rot. Bonds4

About 5-[2-[4-(1H-imidazol-5-yl)phenyl]thieno[3,2-b]furan-5-yl]-2-pyrrolidin-2-yl-1H-imidazole

5-[2-[4-(1H-imidazol-5-yl)phenyl]thieno[3,2-b]furan-5-yl]-2-pyrrolidin-2-yl-1H-imidazole (PubChem CID 129019346) has the molecular formula C22H19N5OS and a molecular weight of 401.50 g/mol. Its IUPAC name is 5-[2-[4-(1H-imidazol-5-yl)phenyl]thieno[3,2-b]furan-5-yl]-2-pyrrolidin-2-yl-1H-imidazole.

Molecular Properties

Compound Name5-[2-[4-(1H-imidazol-5-yl)phenyl]thieno[3,2-b]furan-5-yl]-2-pyrrolidin-2-yl-1H-imidazole
PubChem CID129019346
Molecular FormulaC22H19N5OS
Molecular Weight401.50 g/mol
Exact Mass401.13
IUPAC Name5-[2-[4-(1H-imidazol-5-yl)phenyl]thieno[3,2-b]furan-5-yl]-2-pyrrolidin-2-yl-1H-imidazole
SMILESc1ncc(-c2ccc(-c3cc4sc(-c5cnc(C6CCCN6)[nH]5)cc4o3)cc2)[nH]1
InChIInChI=1S/C22H19N5OS/c1-2-15(24-7-1)22-25-11-17(27-22)20-9-19-21(29-20)8-18(28-19)14-5-3-13(4-6-14)16-10-23-12-26-16/h3-6,8-12,15,24H,1-2,7H2,(H,23,26)(H,25,27)
InChIKeyDXKRBPQAVOFWBQ-UHFFFAOYSA-N
XLogP5.37
TPSA82.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.50
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(1H-imidazol-5-yl)phenyl]thieno[3,2-b]furan-5-yl]-2-pyrrolidin-2-yl-1H-imidazole?
The IUPAC name of 5-[2-[4-(1H-imidazol-5-yl)phenyl]thieno[3,2-b]furan-5-yl]-2-pyrrolidin-2-yl-1H-imidazole (CID 129019346) is 5-[2-[4-(1H-imidazol-5-yl)phenyl]thieno[3,2-b]furan-5-yl]-2-pyrrolidin-2-yl-1H-imidazole.
What is the SMILES notation for 5-[2-[4-(1H-imidazol-5-yl)phenyl]thieno[3,2-b]furan-5-yl]-2-pyrrolidin-2-yl-1H-imidazole?
The canonical SMILES for 5-[2-[4-(1H-imidazol-5-yl)phenyl]thieno[3,2-b]furan-5-yl]-2-pyrrolidin-2-yl-1H-imidazole is c1ncc(-c2ccc(-c3cc4sc(-c5cnc(C6CCCN6)[nH]5)cc4o3)cc2)[nH]1.
What is the InChIKey of 5-[2-[4-(1H-imidazol-5-yl)phenyl]thieno[3,2-b]furan-5-yl]-2-pyrrolidin-2-yl-1H-imidazole?
The InChIKey is DXKRBPQAVOFWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5OS/c1-2-15(24-7-1)22-25-11-17(27-22)20-9-19-21(29-20)8-18(28-19)14-5-3-13(4-6-14)16-10-23-12-26-16/h3-6,8-12,15,24H,1-2,7H2,(H,23,26)(H,25,27).
What are the key properties of 5-[2-[4-(1H-imidazol-5-yl)phenyl]thieno[3,2-b]furan-5-yl]-2-pyrrolidin-2-yl-1H-imidazole?
5-[2-[4-(1H-imidazol-5-yl)phenyl]thieno[3,2-b]furan-5-yl]-2-pyrrolidin-2-yl-1H-imidazole has a molecular weight of 401.50 g/mol, XLogP of 5.37, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(1H-imidazol-5-yl)phenyl]thieno[3,2-b]furan-5-yl]-2-pyrrolidin-2-yl-1H-imidazole is sourced from PubChem (CID 129019346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).