5-[(4-chlorophenyl)methylsulfonylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole

C14H11ClN2O3S2 — CID 2740447

IUPAC5-[(4-chlorophenyl)methylsulfonylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole
SMILESO=S(=O)(Cc1ccc(Cl)cc1)Cc1nc(-c2ccsc2)no1
InChIInChI=1S/C14H11ClN2O3S2/c15-12-3-1-10(2-4-12)8-22(18,19)9-13-16-14(17-20-13)11-5-6-21-7-11/h1-7H,8-9H2
InChIKeyNGDCHHSWHFUPFA-UHFFFAOYSA-N
MW354.84 g/mol
LogP3.57
Rot. Bonds5

About 5-[(4-chlorophenyl)methylsulfonylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole

5-[(4-chlorophenyl)methylsulfonylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole (PubChem CID 2740447) has the molecular formula C14H11ClN2O3S2 and a molecular weight of 354.84 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methylsulfonylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methylsulfonylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole
PubChem CID2740447
Molecular FormulaC14H11ClN2O3S2
Molecular Weight354.84 g/mol
Exact Mass353.99
IUPAC Name5-[(4-chlorophenyl)methylsulfonylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole
SMILESO=S(=O)(Cc1ccc(Cl)cc1)Cc1nc(-c2ccsc2)no1
InChIInChI=1S/C14H11ClN2O3S2/c15-12-3-1-10(2-4-12)8-22(18,19)9-13-16-14(17-20-13)11-5-6-21-7-11/h1-7H,8-9H2
InChIKeyNGDCHHSWHFUPFA-UHFFFAOYSA-N
XLogP3.57
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.84
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]methanesulfonamide
CID 47429780
5-(2-chloroethyl)-3-thiophen-3-yl-1,2,4-oxadiazole
CID 43627759
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3,5-dichlorobenzoate
CID 26764804
5-(4-chlorophenyl)-5-methyl-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]imidazolidine-2,4-dione
CID 51227978
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 55970802
2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]ethanamine
CID 43249554
N-[2-(4-chlorophenyl)sulfanylethyl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 27884049
7-chloro-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]quinazolin-4-one
CID 17407844
4-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)butanoic acid
CID 43627834
5-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethylsulfonylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole
CID 47062167
N-[(2,4-dichlorophenyl)methyl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 9082302
5-[(3,5-dimethylphenyl)methylsulfonylmethyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 60531583

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methylsulfonylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[(4-chlorophenyl)methylsulfonylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole (CID 2740447) is 5-[(4-chlorophenyl)methylsulfonylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(4-chlorophenyl)methylsulfonylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(4-chlorophenyl)methylsulfonylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole is O=S(=O)(Cc1ccc(Cl)cc1)Cc1nc(-c2ccsc2)no1.
What is the InChIKey of 5-[(4-chlorophenyl)methylsulfonylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole?
The InChIKey is NGDCHHSWHFUPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O3S2/c15-12-3-1-10(2-4-12)8-22(18,19)9-13-16-14(17-20-13)11-5-6-21-7-11/h1-7H,8-9H2.
What are the key properties of 5-[(4-chlorophenyl)methylsulfonylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole?
5-[(4-chlorophenyl)methylsulfonylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole has a molecular weight of 354.84 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methylsulfonylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole is sourced from PubChem (CID 2740447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).