(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,3-dihydro-1-benzothiophene-2-carboxylate

C18H14N2O3S — CID 42930705

IUPAC(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,3-dihydro-1-benzothiophene-2-carboxylate
SMILESO=C(OCc1nnc(-c2ccccc2)o1)C1Cc2ccccc2S1
InChIInChI=1S/C18H14N2O3S/c21-18(15-10-13-8-4-5-9-14(13)24-15)22-11-16-19-20-17(23-16)12-6-2-1-3-7-12/h1-9,15H,10-11H2
InChIKeyRENIOUSHFSCTEL-UHFFFAOYSA-N
MW338.39 g/mol
LogP3.50
Rot. Bonds4

About (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,3-dihydro-1-benzothiophene-2-carboxylate

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,3-dihydro-1-benzothiophene-2-carboxylate (PubChem CID 42930705) has the molecular formula C18H14N2O3S and a molecular weight of 338.39 g/mol. Its IUPAC name is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,3-dihydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,3-dihydro-1-benzothiophene-2-carboxylate
PubChem CID42930705
Molecular FormulaC18H14N2O3S
Molecular Weight338.39 g/mol
Exact Mass338.07
IUPAC Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,3-dihydro-1-benzothiophene-2-carboxylate
SMILESO=C(OCc1nnc(-c2ccccc2)o1)C1Cc2ccccc2S1
InChIInChI=1S/C18H14N2O3S/c21-18(15-10-13-8-4-5-9-14(13)24-15)22-11-16-19-20-17(23-16)12-6-2-1-3-7-12/h1-9,15H,10-11H2
InChIKeyRENIOUSHFSCTEL-UHFFFAOYSA-N
XLogP3.50
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-cyclopentylacetate
CID 78760189
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7822536
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 4856942
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 1-phenylcyclopentane-1-carboxylate
CID 8610527
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl furan-2-carboxylate
CID 2081182
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7544042
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-phenylsulfanylpropanoate
CID 78546049
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 7524315
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(thiophene-2-carbonylamino)acetate
CID 7807928
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 5037218
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 1-propylsulfonylpyrrolidine-2-carboxylate
CID 42921046
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-phenylsulfanylpropanoate
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Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,3-dihydro-1-benzothiophene-2-carboxylate?
The IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,3-dihydro-1-benzothiophene-2-carboxylate (CID 42930705) is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,3-dihydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,3-dihydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,3-dihydro-1-benzothiophene-2-carboxylate is O=C(OCc1nnc(-c2ccccc2)o1)C1Cc2ccccc2S1.
What is the InChIKey of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,3-dihydro-1-benzothiophene-2-carboxylate?
The InChIKey is RENIOUSHFSCTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O3S/c21-18(15-10-13-8-4-5-9-14(13)24-15)22-11-16-19-20-17(23-16)12-6-2-1-3-7-12/h1-9,15H,10-11H2.
What are the key properties of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,3-dihydro-1-benzothiophene-2-carboxylate?
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,3-dihydro-1-benzothiophene-2-carboxylate has a molecular weight of 338.39 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,3-dihydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 42930705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).