2-[(2,5-dimethoxyphenyl)methylsulfanyl]-5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazole

C20H22N2O3S2 — CID 8568869

IUPAC2-[(2,5-dimethoxyphenyl)methylsulfanyl]-5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazole
SMILESCOc1ccc(OC)c(CSc2nnc(-c3cc4c(s3)CC[C@H](C)C4)o2)c1
InChIInChI=1S/C20H22N2O3S2/c1-12-4-7-17-13(8-12)10-18(27-17)19-21-22-20(25-19)26-11-14-9-15(23-2)5-6-16(14)24-3/h5-6,9-10,12H,4,7-8,11H2,1-3H3/t12-/m0/s1
InChIKeyJTCANTQMQXSYGB-LBPRGKRZSA-N
MW402.54 g/mol
LogP5.23
Rot. Bonds6

About 2-[(2,5-dimethoxyphenyl)methylsulfanyl]-5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazole

2-[(2,5-dimethoxyphenyl)methylsulfanyl]-5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazole (PubChem CID 8568869) has the molecular formula C20H22N2O3S2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 2-[(2,5-dimethoxyphenyl)methylsulfanyl]-5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(2,5-dimethoxyphenyl)methylsulfanyl]-5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazole
PubChem CID8568869
Molecular FormulaC20H22N2O3S2
Molecular Weight402.54 g/mol
Exact Mass402.11
IUPAC Name2-[(2,5-dimethoxyphenyl)methylsulfanyl]-5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazole
SMILESCOc1ccc(OC)c(CSc2nnc(-c3cc4c(s3)CC[C@H](C)C4)o2)c1
InChIInChI=1S/C20H22N2O3S2/c1-12-4-7-17-13(8-12)10-18(27-17)19-21-22-20(25-19)26-11-14-9-15(23-2)5-6-16(14)24-3/h5-6,9-10,12H,4,7-8,11H2,1-3H3/t12-/m0/s1
InChIKeyJTCANTQMQXSYGB-LBPRGKRZSA-N
XLogP5.23
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.54
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(2,5-dimethoxyphenyl)methylsulfanyl]-5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazole with MolForge

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Related Compounds

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
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
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
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
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
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-dimethoxyphenyl)methylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole
CID 34720386
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
N-(1,3-benzodioxol-5-yl)-2-[[5-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 17398597
(2S)-N-cyclopentyl-2-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7421388
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-[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

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethoxyphenyl)methylsulfanyl]-5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-[(2,5-dimethoxyphenyl)methylsulfanyl]-5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazole (CID 8568869) is 2-[(2,5-dimethoxyphenyl)methylsulfanyl]-5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(2,5-dimethoxyphenyl)methylsulfanyl]-5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[(2,5-dimethoxyphenyl)methylsulfanyl]-5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazole is COc1ccc(OC)c(CSc2nnc(-c3cc4c(s3)CC[C@H](C)C4)o2)c1.
What is the InChIKey of 2-[(2,5-dimethoxyphenyl)methylsulfanyl]-5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazole?
The InChIKey is JTCANTQMQXSYGB-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H22N2O3S2/c1-12-4-7-17-13(8-12)10-18(27-17)19-21-22-20(25-19)26-11-14-9-15(23-2)5-6-16(14)24-3/h5-6,9-10,12H,4,7-8,11H2,1-3H3/t12-/m0/s1.
What are the key properties of 2-[(2,5-dimethoxyphenyl)methylsulfanyl]-5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazole?
2-[(2,5-dimethoxyphenyl)methylsulfanyl]-5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazole has a molecular weight of 402.54 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethoxyphenyl)methylsulfanyl]-5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 8568869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).