2-(3-chloro-1-benzothiophen-2-yl)-5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole

C19H15ClN2O2S2 — CID 18282155

IUPAC2-(3-chloro-1-benzothiophen-2-yl)-5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole
SMILESCOc1ccc(C)cc1CSc1nnc(-c2sc3ccccc3c2Cl)o1
InChIInChI=1S/C19H15ClN2O2S2/c1-11-7-8-14(23-2)12(9-11)10-25-19-22-21-18(24-19)17-16(20)13-5-3-4-6-15(13)26-17/h3-9H,10H2,1-2H3
InChIKeyRLGKFZYWFNYRAV-UHFFFAOYSA-N
MW402.93 g/mol
LogP6.21
Rot. Bonds5

About 2-(3-chloro-1-benzothiophen-2-yl)-5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole

2-(3-chloro-1-benzothiophen-2-yl)-5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 18282155) has the molecular formula C19H15ClN2O2S2 and a molecular weight of 402.93 g/mol. Its IUPAC name is 2-(3-chloro-1-benzothiophen-2-yl)-5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3-chloro-1-benzothiophen-2-yl)-5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole
PubChem CID18282155
Molecular FormulaC19H15ClN2O2S2
Molecular Weight402.93 g/mol
Exact Mass402.03
IUPAC Name2-(3-chloro-1-benzothiophen-2-yl)-5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole
SMILESCOc1ccc(C)cc1CSc1nnc(-c2sc3ccccc3c2Cl)o1
InChIInChI=1S/C19H15ClN2O2S2/c1-11-7-8-14(23-2)12(9-11)10-25-19-22-21-18(24-19)17-16(20)13-5-3-4-6-15(13)26-17/h3-9H,10H2,1-2H3
InChIKeyRLGKFZYWFNYRAV-UHFFFAOYSA-N
XLogP6.21
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.93
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(3-chloro-1-benzothiophen-2-yl)-5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole with MolForge

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Related Compounds

2-(3-chloro-1-benzothiophen-2-yl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 17391032
2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 5029264
2-(3-chloro-1-benzothiophen-2-yl)-5-(2-methylsulfanylethylsulfanyl)-1,3,4-oxadiazole
CID 7875900
2-(3-chloro-1-benzothiophen-2-yl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 7940622
2-(3-chloro-1-benzothiophen-2-yl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 3593449
2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-chloro-4-methylphenyl)acetamide
CID 2350646
2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone
CID 4213647
2-(4-ethoxyphenyl)-5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 7644573
2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 4521412
2-(3-chloro-1-benzothiophen-2-yl)-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole
CID 7940623
2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 3945209
2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazole
CID 55546866

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-1-benzothiophen-2-yl)-5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(3-chloro-1-benzothiophen-2-yl)-5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole (CID 18282155) is 2-(3-chloro-1-benzothiophen-2-yl)-5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3-chloro-1-benzothiophen-2-yl)-5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(3-chloro-1-benzothiophen-2-yl)-5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole is COc1ccc(C)cc1CSc1nnc(-c2sc3ccccc3c2Cl)o1.
What is the InChIKey of 2-(3-chloro-1-benzothiophen-2-yl)-5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is RLGKFZYWFNYRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O2S2/c1-11-7-8-14(23-2)12(9-11)10-25-19-22-21-18(24-19)17-16(20)13-5-3-4-6-15(13)26-17/h3-9H,10H2,1-2H3.
What are the key properties of 2-(3-chloro-1-benzothiophen-2-yl)-5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole?
2-(3-chloro-1-benzothiophen-2-yl)-5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 402.93 g/mol, XLogP of 6.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-1-benzothiophen-2-yl)-5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 18282155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).