1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C16H20N2O3S — CID 55557474

IUPAC1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCCCc1noc(C(C)OC(=O)c2cc3c(s2)CCCC3)n1
InChIInChI=1S/C16H20N2O3S/c1-3-6-14-17-15(21-18-14)10(2)20-16(19)13-9-11-7-4-5-8-12(11)22-13/h9-10H,3-8H2,1-2H3
InChIKeyJALWPPAXLCUOGJ-UHFFFAOYSA-N
MW320.41 g/mol
LogP3.88
Rot. Bonds5

About 1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 55557474) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is 1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID55557474
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCCCc1noc(C(C)OC(=O)c2cc3c(s2)CCCC3)n1
InChIInChI=1S/C16H20N2O3S/c1-3-6-14-17-15(21-18-14)10(2)20-16(19)13-9-11-7-4-5-8-12(11)22-13/h9-10H,3-8H2,1-2H3
InChIKeyJALWPPAXLCUOGJ-UHFFFAOYSA-N
XLogP3.88
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

2-ethoxyethyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 78790264
1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 18207243
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxylate
CID 41226602
methyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 3506281
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7291785
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7623223
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7351934
[1-(4-ethylanilino)-1-oxopropan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 16505585
N-[[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 91759697
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7291779
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7352043
3-ethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentan-1-one
CID 115795153

Frequently Asked Questions

What is the IUPAC name of 1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of 1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 55557474) is 1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for 1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for 1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is CCCc1noc(C(C)OC(=O)c2cc3c(s2)CCCC3)n1.
What is the InChIKey of 1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is JALWPPAXLCUOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-3-6-14-17-15(21-18-14)10(2)20-16(19)13-9-11-7-4-5-8-12(11)22-13/h9-10H,3-8H2,1-2H3.
What are the key properties of 1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 320.41 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 55557474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).