2-phenyl-4,5-bis(thiophen-3-ylmethyl)-1H-imidazole;1-(thiophen-3-ylmethyl)imidazole

C27H24N4S3 — CID 67946669

IUPAC2-phenyl-4,5-bis(thiophen-3-ylmethyl)-1H-imidazole;1-(thiophen-3-ylmethyl)imidazole
SMILESc1ccc(-c2nc(Cc3ccsc3)c(Cc3ccsc3)[nH]2)cc1.c1cn(Cc2ccsc2)cn1
InChIInChI=1S/C19H16N2S2.C8H8N2S/c1-2-4-16(5-3-1)19-20-17(10-14-6-8-22-12-14)18(21-19)11-15-7-9-23-13-15;1-4-11-6-8(1)5-10-3-2-9-7-10/h1-9,12-13H,10-11H2,(H,20,21);1-4,6-7H,5H2
InChIKeyMJZZMLKKWKFJHY-UHFFFAOYSA-N
MW500.72 g/mol
LogP7.37
Rot. Bonds7

About 2-phenyl-4,5-bis(thiophen-3-ylmethyl)-1H-imidazole;1-(thiophen-3-ylmethyl)imidazole

2-phenyl-4,5-bis(thiophen-3-ylmethyl)-1H-imidazole;1-(thiophen-3-ylmethyl)imidazole (PubChem CID 67946669) has the molecular formula C27H24N4S3 and a molecular weight of 500.72 g/mol. Its IUPAC name is 2-phenyl-4,5-bis(thiophen-3-ylmethyl)-1H-imidazole;1-(thiophen-3-ylmethyl)imidazole.

Molecular Properties

Compound Name2-phenyl-4,5-bis(thiophen-3-ylmethyl)-1H-imidazole;1-(thiophen-3-ylmethyl)imidazole
PubChem CID67946669
Molecular FormulaC27H24N4S3
Molecular Weight500.72 g/mol
Exact Mass500.12
IUPAC Name2-phenyl-4,5-bis(thiophen-3-ylmethyl)-1H-imidazole;1-(thiophen-3-ylmethyl)imidazole
SMILESc1ccc(-c2nc(Cc3ccsc3)c(Cc3ccsc3)[nH]2)cc1.c1cn(Cc2ccsc2)cn1
InChIInChI=1S/C19H16N2S2.C8H8N2S/c1-2-4-16(5-3-1)19-20-17(10-14-6-8-22-12-14)18(21-19)11-15-7-9-23-13-15;1-4-11-6-8(1)5-10-3-2-9-7-10/h1-9,12-13H,10-11H2,(H,20,21);1-4,6-7H,5H2
InChIKeyMJZZMLKKWKFJHY-UHFFFAOYSA-N
XLogP7.37
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.72
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4,5-bis(thiophen-3-ylmethyl)-1H-imidazole;1-(thiophen-3-ylmethyl)imidazole?
The IUPAC name of 2-phenyl-4,5-bis(thiophen-3-ylmethyl)-1H-imidazole;1-(thiophen-3-ylmethyl)imidazole (CID 67946669) is 2-phenyl-4,5-bis(thiophen-3-ylmethyl)-1H-imidazole;1-(thiophen-3-ylmethyl)imidazole.
What is the SMILES notation for 2-phenyl-4,5-bis(thiophen-3-ylmethyl)-1H-imidazole;1-(thiophen-3-ylmethyl)imidazole?
The canonical SMILES for 2-phenyl-4,5-bis(thiophen-3-ylmethyl)-1H-imidazole;1-(thiophen-3-ylmethyl)imidazole is c1ccc(-c2nc(Cc3ccsc3)c(Cc3ccsc3)[nH]2)cc1.c1cn(Cc2ccsc2)cn1.
What is the InChIKey of 2-phenyl-4,5-bis(thiophen-3-ylmethyl)-1H-imidazole;1-(thiophen-3-ylmethyl)imidazole?
The InChIKey is MJZZMLKKWKFJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2S2.C8H8N2S/c1-2-4-16(5-3-1)19-20-17(10-14-6-8-22-12-14)18(21-19)11-15-7-9-23-13-15;1-4-11-6-8(1)5-10-3-2-9-7-10/h1-9,12-13H,10-11H2,(H,20,21);1-4,6-7H,5H2.
What are the key properties of 2-phenyl-4,5-bis(thiophen-3-ylmethyl)-1H-imidazole;1-(thiophen-3-ylmethyl)imidazole?
2-phenyl-4,5-bis(thiophen-3-ylmethyl)-1H-imidazole;1-(thiophen-3-ylmethyl)imidazole has a molecular weight of 500.72 g/mol, XLogP of 7.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4,5-bis(thiophen-3-ylmethyl)-1H-imidazole;1-(thiophen-3-ylmethyl)imidazole is sourced from PubChem (CID 67946669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).