(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C17H16N2O3S2 — CID 2665035

IUPAC(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESC[C@@H]1CCc2sc(C(=O)OCc3nnc(-c4cccs4)o3)cc2C1
InChIInChI=1S/C17H16N2O3S2/c1-10-4-5-12-11(7-10)8-14(24-12)17(20)21-9-15-18-19-16(22-15)13-3-2-6-23-13/h2-3,6,8,10H,4-5,7,9H2,1H3/t10-/m1/s1
InChIKeyNYOMFXHYWZVGJZ-SNVBAGLBSA-N
MW360.46 g/mol
LogP4.34
Rot. Bonds4

About (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 2665035) has the molecular formula C17H16N2O3S2 and a molecular weight of 360.46 g/mol. Its IUPAC name is (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID2665035
Molecular FormulaC17H16N2O3S2
Molecular Weight360.46 g/mol
Exact Mass360.06
IUPAC Name(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESC[C@@H]1CCc2sc(C(=O)OCc3nnc(-c4cccs4)o3)cc2C1
InChIInChI=1S/C17H16N2O3S2/c1-10-4-5-12-11(7-10)8-14(24-12)17(20)21-9-15-18-19-16(22-15)13-3-2-6-23-13/h2-3,6,8,10H,4-5,7,9H2,1H3/t10-/m1/s1
InChIKeyNYOMFXHYWZVGJZ-SNVBAGLBSA-N
XLogP4.34
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7792093
(4-carbamoylphenyl)methyl (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 27356353
(4-carbamoylphenyl)methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 27356354
[5-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 2-thiophen-2-ylacetate
CID 43042979
ethyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 42582900
[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 41077237
[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7623587
(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 9408019
methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7987070
5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 43236699
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 8955360
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2552631

Frequently Asked Questions

What is the IUPAC name of (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 2665035) is (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is C[C@@H]1CCc2sc(C(=O)OCc3nnc(-c4cccs4)o3)cc2C1.
What is the InChIKey of (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is NYOMFXHYWZVGJZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H16N2O3S2/c1-10-4-5-12-11(7-10)8-14(24-12)17(20)21-9-15-18-19-16(22-15)13-3-2-6-23-13/h2-3,6,8,10H,4-5,7,9H2,1H3/t10-/m1/s1.
What are the key properties of (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 360.46 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 2665035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).