5-(3-methylphenanthro[9,10-d]imidazol-2-yl)thiophene-2-carbaldehyde

C21H14N2OS — CID 875407

IUPAC5-(3-methylphenanthro[9,10-d]imidazol-2-yl)thiophene-2-carbaldehyde
SMILESCn1c(-c2ccc(C=O)s2)nc2c3ccccc3c3ccccc3c21
InChIInChI=1S/C21H14N2OS/c1-23-20-17-9-5-3-7-15(17)14-6-2-4-8-16(14)19(20)22-21(23)18-11-10-13(12-24)25-18/h2-12H,1H3
InChIKeyWTHQGBYMMBPMJE-UHFFFAOYSA-N
MW342.42 g/mol
LogP5.42
Rot. Bonds2

About 5-(3-methylphenanthro[9,10-d]imidazol-2-yl)thiophene-2-carbaldehyde

5-(3-methylphenanthro[9,10-d]imidazol-2-yl)thiophene-2-carbaldehyde (PubChem CID 875407) has the molecular formula C21H14N2OS and a molecular weight of 342.42 g/mol. Its IUPAC name is 5-(3-methylphenanthro[9,10-d]imidazol-2-yl)thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-(3-methylphenanthro[9,10-d]imidazol-2-yl)thiophene-2-carbaldehyde
PubChem CID875407
Molecular FormulaC21H14N2OS
Molecular Weight342.42 g/mol
Exact Mass342.08
IUPAC Name5-(3-methylphenanthro[9,10-d]imidazol-2-yl)thiophene-2-carbaldehyde
SMILESCn1c(-c2ccc(C=O)s2)nc2c3ccccc3c3ccccc3c21
InChIInChI=1S/C21H14N2OS/c1-23-20-17-9-5-3-7-15(17)14-6-2-4-8-16(14)19(20)22-21(23)18-11-10-13(12-24)25-18/h2-12H,1H3
InChIKeyWTHQGBYMMBPMJE-UHFFFAOYSA-N
XLogP5.42
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.42
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methylphenanthro[9,10-d]imidazol-2-yl)thiophene-2-carbaldehyde?
The IUPAC name of 5-(3-methylphenanthro[9,10-d]imidazol-2-yl)thiophene-2-carbaldehyde (CID 875407) is 5-(3-methylphenanthro[9,10-d]imidazol-2-yl)thiophene-2-carbaldehyde.
What is the SMILES notation for 5-(3-methylphenanthro[9,10-d]imidazol-2-yl)thiophene-2-carbaldehyde?
The canonical SMILES for 5-(3-methylphenanthro[9,10-d]imidazol-2-yl)thiophene-2-carbaldehyde is Cn1c(-c2ccc(C=O)s2)nc2c3ccccc3c3ccccc3c21.
What is the InChIKey of 5-(3-methylphenanthro[9,10-d]imidazol-2-yl)thiophene-2-carbaldehyde?
The InChIKey is WTHQGBYMMBPMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2OS/c1-23-20-17-9-5-3-7-15(17)14-6-2-4-8-16(14)19(20)22-21(23)18-11-10-13(12-24)25-18/h2-12H,1H3.
What are the key properties of 5-(3-methylphenanthro[9,10-d]imidazol-2-yl)thiophene-2-carbaldehyde?
5-(3-methylphenanthro[9,10-d]imidazol-2-yl)thiophene-2-carbaldehyde has a molecular weight of 342.42 g/mol, XLogP of 5.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylphenanthro[9,10-d]imidazol-2-yl)thiophene-2-carbaldehyde is sourced from PubChem (CID 875407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).