2-(3-methylphenyl)-5-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole

C21H20N4O2S2 — CID 41113726

IUPAC2-(3-methylphenyl)-5-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
SMILESCc1cccc(-c2nnc(CSc3nnc(-c4cc5c(s4)CC[C@@H](C)C5)o3)o2)c1
InChIInChI=1S/C21H20N4O2S2/c1-12-4-3-5-14(8-12)19-23-22-18(26-19)11-28-21-25-24-20(27-21)17-10-15-9-13(2)6-7-16(15)29-17/h3-5,8,10,13H,6-7,9,11H2,1-2H3/t13-/m1/s1
InChIKeyWQCZNBFXTHUFGA-CYBMUJFWSA-N
MW424.55 g/mol
LogP5.57
Rot. Bonds5

About 2-(3-methylphenyl)-5-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole

2-(3-methylphenyl)-5-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole (PubChem CID 41113726) has the molecular formula C21H20N4O2S2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 2-(3-methylphenyl)-5-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3-methylphenyl)-5-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
PubChem CID41113726
Molecular FormulaC21H20N4O2S2
Molecular Weight424.55 g/mol
Exact Mass424.10
IUPAC Name2-(3-methylphenyl)-5-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
SMILESCc1cccc(-c2nnc(CSc3nnc(-c4cc5c(s4)CC[C@@H](C)C5)o3)o2)c1
InChIInChI=1S/C21H20N4O2S2/c1-12-4-3-5-14(8-12)19-23-22-18(26-19)11-28-21-25-24-20(27-21)17-10-15-9-13(2)6-7-16(15)29-17/h3-5,8,10,13H,6-7,9,11H2,1-2H3/t13-/m1/s1
InChIKeyWQCZNBFXTHUFGA-CYBMUJFWSA-N
XLogP5.57
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.55
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-(3-methylphenyl)-5-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole with MolForge

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Related Compounds

2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazole
CID 40583723
2-[(2,5-dimethoxyphenyl)methylsulfanyl]-5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazole
CID 8568869
2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazole
CID 41258808
N-(methylcarbamoyl)-2-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 40671243
ethyl N-[2-[[5-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]carbamate
CID 42902733
2-[2-[[5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide
CID 40953506
N-[(1S,2S)-2-methylcyclohexyl]-2-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 11924768
2-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(2-nitrophenyl)sulfanyl-1,3,4-oxadiazole
CID 9337216
1-[[5-[[5-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one
CID 42894094
N-(2-cyanoethyl)-N-methyl-2-[[5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 40671194
2-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 7421408
(2S)-2-[[5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone
CID 40795241

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-5-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(3-methylphenyl)-5-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole (CID 41113726) is 2-(3-methylphenyl)-5-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3-methylphenyl)-5-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(3-methylphenyl)-5-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole is Cc1cccc(-c2nnc(CSc3nnc(-c4cc5c(s4)CC[C@@H](C)C5)o3)o2)c1.
What is the InChIKey of 2-(3-methylphenyl)-5-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole?
The InChIKey is WQCZNBFXTHUFGA-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H20N4O2S2/c1-12-4-3-5-14(8-12)19-23-22-18(26-19)11-28-21-25-24-20(27-21)17-10-15-9-13(2)6-7-16(15)29-17/h3-5,8,10,13H,6-7,9,11H2,1-2H3/t13-/m1/s1.
What are the key properties of 2-(3-methylphenyl)-5-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole?
2-(3-methylphenyl)-5-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole has a molecular weight of 424.55 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-5-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 41113726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).