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

C23H19N5O2S — CID 129019245

IUPAC2-[5-[2-[4-(1H-imidazol-5-yl)phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde
SMILESO=CN1CCCC1c1ncc(-c2cc3oc(-c4ccc(-c5cnc[nH]5)cc4)cc3s2)[nH]1
InChIInChI=1S/C23H19N5O2S/c29-13-28-7-1-2-18(28)23-25-11-17(27-23)21-9-20-22(31-21)8-19(30-20)15-5-3-14(4-6-15)16-10-24-12-26-16/h3-6,8-13,18H,1-2,7H2,(H,24,26)(H,25,27)
InChIKeyVVXUUSWKPNSRPE-UHFFFAOYSA-N
MW429.51 g/mol
LogP5.23
Rot. Bonds5

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

2-[5-[2-[4-(1H-imidazol-5-yl)phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde (PubChem CID 129019245) has the molecular formula C23H19N5O2S and a molecular weight of 429.51 g/mol. Its IUPAC name is 2-[5-[2-[4-(1H-imidazol-5-yl)phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde.

Molecular Properties

Compound Name2-[5-[2-[4-(1H-imidazol-5-yl)phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde
PubChem CID129019245
Molecular FormulaC23H19N5O2S
Molecular Weight429.51 g/mol
Exact Mass429.13
IUPAC Name2-[5-[2-[4-(1H-imidazol-5-yl)phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde
SMILESO=CN1CCCC1c1ncc(-c2cc3oc(-c4ccc(-c5cnc[nH]5)cc4)cc3s2)[nH]1
InChIInChI=1S/C23H19N5O2S/c29-13-28-7-1-2-18(28)23-25-11-17(27-23)21-9-20-22(31-21)8-19(30-20)15-5-3-14(4-6-15)16-10-24-12-26-16/h3-6,8-13,18H,1-2,7H2,(H,24,26)(H,25,27)
InChIKeyVVXUUSWKPNSRPE-UHFFFAOYSA-N
XLogP5.23
TPSA90.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.51
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(1H-imidazol-5-yl)phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde?
The IUPAC name of 2-[5-[2-[4-(1H-imidazol-5-yl)phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde (CID 129019245) is 2-[5-[2-[4-(1H-imidazol-5-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-(1H-imidazol-5-yl)phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde?
The canonical SMILES for 2-[5-[2-[4-(1H-imidazol-5-yl)phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde is O=CN1CCCC1c1ncc(-c2cc3oc(-c4ccc(-c5cnc[nH]5)cc4)cc3s2)[nH]1.
What is the InChIKey of 2-[5-[2-[4-(1H-imidazol-5-yl)phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde?
The InChIKey is VVXUUSWKPNSRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O2S/c29-13-28-7-1-2-18(28)23-25-11-17(27-23)21-9-20-22(31-21)8-19(30-20)15-5-3-14(4-6-15)16-10-24-12-26-16/h3-6,8-13,18H,1-2,7H2,(H,24,26)(H,25,27).
What are the key properties of 2-[5-[2-[4-(1H-imidazol-5-yl)phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde?
2-[5-[2-[4-(1H-imidazol-5-yl)phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde has a molecular weight of 429.51 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[4-(1H-imidazol-5-yl)phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde is sourced from PubChem (CID 129019245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).