ethyl 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4,5-dimethylthiophene-3-carboxylate

C20H20ClN3O4S — CID 17354588

IUPACethyl 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCc2nc(-c3ccc(Cl)cc3)no2)sc(C)c1C
InChIInChI=1S/C20H20ClN3O4S/c1-4-27-20(26)17-11(2)12(3)29-19(17)22-15(25)9-10-16-23-18(24-28-16)13-5-7-14(21)8-6-13/h5-8H,4,9-10H2,1-3H3,(H,22,25)
InChIKeyHSAVHLAUAYSNQV-UHFFFAOYSA-N
MW433.92 g/mol
LogP4.82
Rot. Bonds7

About ethyl 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 17354588) has the molecular formula C20H20ClN3O4S and a molecular weight of 433.92 g/mol. Its IUPAC name is ethyl 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID17354588
Molecular FormulaC20H20ClN3O4S
Molecular Weight433.92 g/mol
Exact Mass433.09
IUPAC Nameethyl 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCc2nc(-c3ccc(Cl)cc3)no2)sc(C)c1C
InChIInChI=1S/C20H20ClN3O4S/c1-4-27-20(26)17-11(2)12(3)29-19(17)22-15(25)9-10-16-23-18(24-28-16)13-5-7-14(21)8-6-13/h5-8H,4,9-10H2,1-3H3,(H,22,25)
InChIKeyHSAVHLAUAYSNQV-UHFFFAOYSA-N
XLogP4.82
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.92
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4,5-dimethylthiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 16566498
diethyl 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]propanedioate
CID 33247967
ethyl 2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17354598
N-(4-chlorophenyl)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 3422358
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide
CID 51098095
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propanamide
CID 86825780
ethyl 2-[(4-chlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 587143
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 17344209
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-chlorophenyl)propanamide
CID 100759437
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2R)-pentan-2-yl]propanamide
CID 99641746
ethyl 4,5-dimethyl-2-[3-(5-methylfuran-2-yl)propanoylamino]thiophene-3-carboxylate
CID 880151
N-(4-chlorophenyl)-3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100762340

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4,5-dimethylthiophene-3-carboxylate (CID 17354588) is ethyl 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CCc2nc(-c3ccc(Cl)cc3)no2)sc(C)c1C.
What is the InChIKey of ethyl 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is HSAVHLAUAYSNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O4S/c1-4-27-20(26)17-11(2)12(3)29-19(17)22-15(25)9-10-16-23-18(24-28-16)13-5-7-14(21)8-6-13/h5-8H,4,9-10H2,1-3H3,(H,22,25).
What are the key properties of ethyl 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 433.92 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 17354588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).