5-[(5-chlorothiophen-2-yl)sulfonylmethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole

C15H13ClN2O5S2 — CID 30849703

IUPAC5-[(5-chlorothiophen-2-yl)sulfonylmethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(CS(=O)(=O)c3ccc(Cl)s3)n2)cc1OC
InChIInChI=1S/C15H13ClN2O5S2/c1-21-10-4-3-9(7-11(10)22-2)15-17-13(23-18-15)8-25(19,20)14-6-5-12(16)24-14/h3-7H,8H2,1-2H3
InChIKeyZMBAGDNBCRJFBN-UHFFFAOYSA-N
MW400.87 g/mol
LogP3.44
Rot. Bonds6

About 5-[(5-chlorothiophen-2-yl)sulfonylmethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole

5-[(5-chlorothiophen-2-yl)sulfonylmethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole (PubChem CID 30849703) has the molecular formula C15H13ClN2O5S2 and a molecular weight of 400.87 g/mol. Its IUPAC name is 5-[(5-chlorothiophen-2-yl)sulfonylmethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(5-chlorothiophen-2-yl)sulfonylmethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
PubChem CID30849703
Molecular FormulaC15H13ClN2O5S2
Molecular Weight400.87 g/mol
Exact Mass400.00
IUPAC Name5-[(5-chlorothiophen-2-yl)sulfonylmethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(CS(=O)(=O)c3ccc(Cl)s3)n2)cc1OC
InChIInChI=1S/C15H13ClN2O5S2/c1-21-10-4-3-9(7-11(10)22-2)15-17-13(23-18-15)8-25(19,20)14-6-5-12(16)24-14/h3-7H,8H2,1-2H3
InChIKeyZMBAGDNBCRJFBN-UHFFFAOYSA-N
XLogP3.44
TPSA91.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-[(5-chlorothiophen-2-yl)sulfonylmethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(5-chlorothiophen-2-yl)sulfonylmethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(5-chlorothiophen-2-yl)sulfonylmethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole (CID 30849703) is 5-[(5-chlorothiophen-2-yl)sulfonylmethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(5-chlorothiophen-2-yl)sulfonylmethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(5-chlorothiophen-2-yl)sulfonylmethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole is COc1ccc(-c2noc(CS(=O)(=O)c3ccc(Cl)s3)n2)cc1OC.
What is the InChIKey of 5-[(5-chlorothiophen-2-yl)sulfonylmethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is ZMBAGDNBCRJFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O5S2/c1-21-10-4-3-9(7-11(10)22-2)15-17-13(23-18-15)8-25(19,20)14-6-5-12(16)24-14/h3-7H,8H2,1-2H3.
What are the key properties of 5-[(5-chlorothiophen-2-yl)sulfonylmethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole?
5-[(5-chlorothiophen-2-yl)sulfonylmethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 400.87 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chlorothiophen-2-yl)sulfonylmethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 30849703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).