1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate

C22H21N3O3S — CID 55393138

IUPAC1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate
SMILESCc1ccc(-c2nnc(C(C)OC(=O)c3c(-n4cccc4)sc(C)c3C)o2)cc1
InChIInChI=1S/C22H21N3O3S/c1-13-7-9-17(10-8-13)20-24-23-19(28-20)15(3)27-22(26)18-14(2)16(4)29-21(18)25-11-5-6-12-25/h5-12,15H,1-4H3
InChIKeyDEGRRIQPTSKTJN-UHFFFAOYSA-N
MW407.50 g/mol
LogP5.43
Rot. Bonds5

About 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate

1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate (PubChem CID 55393138) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate.

Molecular Properties

Compound Name1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate
PubChem CID55393138
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Name1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate
SMILESCc1ccc(-c2nnc(C(C)OC(=O)c3c(-n4cccc4)sc(C)c3C)o2)cc1
InChIInChI=1S/C22H21N3O3S/c1-13-7-9-17(10-8-13)20-24-23-19(28-20)15(3)27-22(26)18-14(2)16(4)29-21(18)25-11-5-6-12-25/h5-12,15H,1-4H3
InChIKeyDEGRRIQPTSKTJN-UHFFFAOYSA-N
XLogP5.43
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.50
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl furan-3-carboxylate
CID 46648531
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2,3-dimethylbenzoate
CID 9417290
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] naphthalene-2-carboxylate
CID 9416628
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-bromobenzoate
CID 9416207
[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-chlorobenzoate
CID 9413145
[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8644714
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8644708
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-hydroxy-4-methylbenzoate
CID 8548817
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 8953249
[(1R)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl] 2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 95238839
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 5-methylthiophene-2-carboxylate
CID 8863483
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-(hydroxymethyl)benzoate
CID 47009407

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate?
The IUPAC name of 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate (CID 55393138) is 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate.
What is the SMILES notation for 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate?
The canonical SMILES for 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate is Cc1ccc(-c2nnc(C(C)OC(=O)c3c(-n4cccc4)sc(C)c3C)o2)cc1.
What is the InChIKey of 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate?
The InChIKey is DEGRRIQPTSKTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-13-7-9-17(10-8-13)20-24-23-19(28-20)15(3)27-22(26)18-14(2)16(4)29-21(18)25-11-5-6-12-25/h5-12,15H,1-4H3.
What are the key properties of 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate?
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate has a molecular weight of 407.50 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate is sourced from PubChem (CID 55393138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).