[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate

C19H17ClN2O4S — CID 8536785

IUPAC[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
SMILESCc1cc(C(=O)CCC(=O)OCc2nc(-c3ccc(Cl)cc3)no2)c(C)s1
InChIInChI=1S/C19H17ClN2O4S/c1-11-9-15(12(2)27-11)16(23)7-8-18(24)25-10-17-21-19(22-26-17)13-3-5-14(20)6-4-13/h3-6,9H,7-8,10H2,1-2H3
InChIKeySDTFQQJLLJSNSB-UHFFFAOYSA-N
MW404.88 g/mol
LogP4.77
Rot. Bonds7

About [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate

[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate (PubChem CID 8536785) has the molecular formula C19H17ClN2O4S and a molecular weight of 404.88 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
PubChem CID8536785
Molecular FormulaC19H17ClN2O4S
Molecular Weight404.88 g/mol
Exact Mass404.06
IUPAC Name[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
SMILESCc1cc(C(=O)CCC(=O)OCc2nc(-c3ccc(Cl)cc3)no2)c(C)s1
InChIInChI=1S/C19H17ClN2O4S/c1-11-9-15(12(2)27-11)16(23)7-8-18(24)25-10-17-21-19(22-26-17)13-3-5-14(20)6-4-13/h3-6,9H,7-8,10H2,1-2H3
InChIKeySDTFQQJLLJSNSB-UHFFFAOYSA-N
XLogP4.77
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate with MolForge

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Related Compounds

[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 55366173
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(3-methylphenoxy)propanoate
CID 8521965
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methylbenzoate
CID 8512172
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-(4-chlorophenyl)propanoate
CID 134031490
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 7399814
1-(2,5-dimethylthiophen-3-yl)-4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]butane-1,4-dione
CID 24611555
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (3S)-3-phenylbutanoate
CID 8522651
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 55364962
2-O-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504722
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-acetamidophenyl)acetate
CID 8671553
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate
CID 46814353
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chloro-4,5-difluorobenzoate
CID 16528234

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?
The IUPAC name of [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate (CID 8536785) is [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate.
What is the SMILES notation for [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?
The canonical SMILES for [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate is Cc1cc(C(=O)CCC(=O)OCc2nc(-c3ccc(Cl)cc3)no2)c(C)s1.
What is the InChIKey of [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?
The InChIKey is SDTFQQJLLJSNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O4S/c1-11-9-15(12(2)27-11)16(23)7-8-18(24)25-10-17-21-19(22-26-17)13-3-5-14(20)6-4-13/h3-6,9H,7-8,10H2,1-2H3.
What are the key properties of [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate has a molecular weight of 404.88 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate is sourced from PubChem (CID 8536785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).