2-methyl-6-[6-(2-methyl-1H-imidazol-5-yl)-1-benzothiophen-2-yl]-3H-phenanthro[9,10-d]imidazole

C28H20N4S — CID 118569383

IUPAC2-methyl-6-[6-(2-methyl-1H-imidazol-5-yl)-1-benzothiophen-2-yl]-3H-phenanthro[9,10-d]imidazole
SMILESCc1ncc(-c2ccc3cc(-c4ccc5c(c4)c4ccccc4c4nc(C)[nH]c54)sc3c2)[nH]1
InChIInChI=1S/C28H20N4S/c1-15-29-14-24(30-15)17-7-8-19-13-26(33-25(19)12-17)18-9-10-22-23(11-18)20-5-3-4-6-21(20)27-28(22)32-16(2)31-27/h3-14H,1-2H3,(H,29,30)(H,31,32)
InChIKeyLXLHTGBFIZFOGD-UHFFFAOYSA-N
MW444.56 g/mol
LogP7.76
Rot. Bonds2

About 2-methyl-6-[6-(2-methyl-1H-imidazol-5-yl)-1-benzothiophen-2-yl]-3H-phenanthro[9,10-d]imidazole

2-methyl-6-[6-(2-methyl-1H-imidazol-5-yl)-1-benzothiophen-2-yl]-3H-phenanthro[9,10-d]imidazole (PubChem CID 118569383) has the molecular formula C28H20N4S and a molecular weight of 444.56 g/mol. Its IUPAC name is 2-methyl-6-[6-(2-methyl-1H-imidazol-5-yl)-1-benzothiophen-2-yl]-3H-phenanthro[9,10-d]imidazole.

Molecular Properties

Compound Name2-methyl-6-[6-(2-methyl-1H-imidazol-5-yl)-1-benzothiophen-2-yl]-3H-phenanthro[9,10-d]imidazole
PubChem CID118569383
Molecular FormulaC28H20N4S
Molecular Weight444.56 g/mol
Exact Mass444.14
IUPAC Name2-methyl-6-[6-(2-methyl-1H-imidazol-5-yl)-1-benzothiophen-2-yl]-3H-phenanthro[9,10-d]imidazole
SMILESCc1ncc(-c2ccc3cc(-c4ccc5c(c4)c4ccccc4c4nc(C)[nH]c54)sc3c2)[nH]1
InChIInChI=1S/C28H20N4S/c1-15-29-14-24(30-15)17-7-8-19-13-26(33-25(19)12-17)18-9-10-22-23(11-18)20-5-3-4-6-21(20)27-28(22)32-16(2)31-27/h3-14H,1-2H3,(H,29,30)(H,31,32)
InChIKeyLXLHTGBFIZFOGD-UHFFFAOYSA-N
XLogP7.76
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.56
LogP ≤ 57.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-methyl-6-[6-(2-methyl-1H-imidazol-5-yl)-1-benzothiophen-2-yl]-3H-phenanthro[9,10-d]imidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[6-(2-methyl-1H-imidazol-5-yl)-1-benzothiophen-2-yl]-3H-phenanthro[9,10-d]imidazole?
The IUPAC name of 2-methyl-6-[6-(2-methyl-1H-imidazol-5-yl)-1-benzothiophen-2-yl]-3H-phenanthro[9,10-d]imidazole (CID 118569383) is 2-methyl-6-[6-(2-methyl-1H-imidazol-5-yl)-1-benzothiophen-2-yl]-3H-phenanthro[9,10-d]imidazole.
What is the SMILES notation for 2-methyl-6-[6-(2-methyl-1H-imidazol-5-yl)-1-benzothiophen-2-yl]-3H-phenanthro[9,10-d]imidazole?
The canonical SMILES for 2-methyl-6-[6-(2-methyl-1H-imidazol-5-yl)-1-benzothiophen-2-yl]-3H-phenanthro[9,10-d]imidazole is Cc1ncc(-c2ccc3cc(-c4ccc5c(c4)c4ccccc4c4nc(C)[nH]c54)sc3c2)[nH]1.
What is the InChIKey of 2-methyl-6-[6-(2-methyl-1H-imidazol-5-yl)-1-benzothiophen-2-yl]-3H-phenanthro[9,10-d]imidazole?
The InChIKey is LXLHTGBFIZFOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N4S/c1-15-29-14-24(30-15)17-7-8-19-13-26(33-25(19)12-17)18-9-10-22-23(11-18)20-5-3-4-6-21(20)27-28(22)32-16(2)31-27/h3-14H,1-2H3,(H,29,30)(H,31,32).
What are the key properties of 2-methyl-6-[6-(2-methyl-1H-imidazol-5-yl)-1-benzothiophen-2-yl]-3H-phenanthro[9,10-d]imidazole?
2-methyl-6-[6-(2-methyl-1H-imidazol-5-yl)-1-benzothiophen-2-yl]-3H-phenanthro[9,10-d]imidazole has a molecular weight of 444.56 g/mol, XLogP of 7.76, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[6-(2-methyl-1H-imidazol-5-yl)-1-benzothiophen-2-yl]-3H-phenanthro[9,10-d]imidazole is sourced from PubChem (CID 118569383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).