2-(1-adamantyl)-4,6-dithiophen-2-yl-1H-thieno[3,4-d]imidazole

C23H22N2S3 — CID 101225413

IUPAC2-(1-adamantyl)-4,6-dithiophen-2-yl-1H-thieno[3,4-d]imidazole
SMILESc1csc(-c2sc(-c3cccs3)c3[nH]c(C45CC6CC(CC(C6)C4)C5)nc23)c1
InChIInChI=1S/C23H22N2S3/c1-3-16(26-5-1)20-18-19(21(28-20)17-4-2-6-27-17)25-22(24-18)23-10-13-7-14(11-23)9-15(8-13)12-23/h1-6,13-15H,7-12H2,(H,24,25)
InChIKeyOVPNJGAWXRZREH-UHFFFAOYSA-N
MW422.64 g/mol
LogP7.55
Rot. Bonds3

About 2-(1-adamantyl)-4,6-dithiophen-2-yl-1H-thieno[3,4-d]imidazole

2-(1-adamantyl)-4,6-dithiophen-2-yl-1H-thieno[3,4-d]imidazole (PubChem CID 101225413) has the molecular formula C23H22N2S3 and a molecular weight of 422.64 g/mol. Its IUPAC name is 2-(1-adamantyl)-4,6-dithiophen-2-yl-1H-thieno[3,4-d]imidazole.

Molecular Properties

Compound Name2-(1-adamantyl)-4,6-dithiophen-2-yl-1H-thieno[3,4-d]imidazole
PubChem CID101225413
Molecular FormulaC23H22N2S3
Molecular Weight422.64 g/mol
Exact Mass422.09
IUPAC Name2-(1-adamantyl)-4,6-dithiophen-2-yl-1H-thieno[3,4-d]imidazole
SMILESc1csc(-c2sc(-c3cccs3)c3[nH]c(C45CC6CC(CC(C6)C4)C5)nc23)c1
InChIInChI=1S/C23H22N2S3/c1-3-16(26-5-1)20-18-19(21(28-20)17-4-2-6-27-17)25-22(24-18)23-10-13-7-14(11-23)9-15(8-13)12-23/h1-6,13-15H,7-12H2,(H,24,25)
InChIKeyOVPNJGAWXRZREH-UHFFFAOYSA-N
XLogP7.55
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.64
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-bromothiophen-2-yl)-4,6-dithiophen-2-yl-1H-thieno[3,4-d]imidazole
CID 101225417
4,6-dithiophen-2-yl-1H-thieno[3,4-d]triazole
CID 100936204
2-(1-adamantyl)-4-methyl-1H-benzimidazole
CID 64722495
2,3-dibromo-5,7-dithiophen-2-ylthieno[3,4-b]pyrazine
CID 71722248
2,3-diethoxy-5,7-dithiophen-2-ylthieno[3,4-b]pyrazine
CID 102108621
7-(1-adamantyl)-5-ethyl-2-thiophen-2-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135787979
4,6-dithiophen-2-ylthieno[3,4-d]thiadiazole
CID 130318353
2,5-dithiophen-2-ylthiophene-3,4-dithiol
CID 101208801
4,6-dithiophen-2-yl-2-(trifluoromethyl)thieno[3,4-d][1,3]thiazole
CID 153405820
5,7-dithiophen-2-yl-2,3-dihydrothieno[3,4-b][1,4]dithiine
CID 69411648
2-(4-cyclopropyl-2-thiophen-2-yl-1,3-thiazol-5-yl)propan-2-amine
CID 82437425
2-(1-adamantyl)-6-methyl-1H-pyrimidine-4-thione
CID 106475637

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-4,6-dithiophen-2-yl-1H-thieno[3,4-d]imidazole?
The IUPAC name of 2-(1-adamantyl)-4,6-dithiophen-2-yl-1H-thieno[3,4-d]imidazole (CID 101225413) is 2-(1-adamantyl)-4,6-dithiophen-2-yl-1H-thieno[3,4-d]imidazole.
What is the SMILES notation for 2-(1-adamantyl)-4,6-dithiophen-2-yl-1H-thieno[3,4-d]imidazole?
The canonical SMILES for 2-(1-adamantyl)-4,6-dithiophen-2-yl-1H-thieno[3,4-d]imidazole is c1csc(-c2sc(-c3cccs3)c3[nH]c(C45CC6CC(CC(C6)C4)C5)nc23)c1.
What is the InChIKey of 2-(1-adamantyl)-4,6-dithiophen-2-yl-1H-thieno[3,4-d]imidazole?
The InChIKey is OVPNJGAWXRZREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2S3/c1-3-16(26-5-1)20-18-19(21(28-20)17-4-2-6-27-17)25-22(24-18)23-10-13-7-14(11-23)9-15(8-13)12-23/h1-6,13-15H,7-12H2,(H,24,25).
What are the key properties of 2-(1-adamantyl)-4,6-dithiophen-2-yl-1H-thieno[3,4-d]imidazole?
2-(1-adamantyl)-4,6-dithiophen-2-yl-1H-thieno[3,4-d]imidazole has a molecular weight of 422.64 g/mol, XLogP of 7.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-4,6-dithiophen-2-yl-1H-thieno[3,4-d]imidazole is sourced from PubChem (CID 101225413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).