[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C17H16N2O4S — CID 7792093

IUPAC[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESC[C@H]1CCc2sc(C(=O)OCc3nnc(-c4ccco4)o3)cc2C1
InChIInChI=1S/C17H16N2O4S/c1-10-4-5-13-11(7-10)8-14(24-13)17(20)22-9-15-18-19-16(23-15)12-3-2-6-21-12/h2-3,6,8,10H,4-5,7,9H2,1H3/t10-/m0/s1
InChIKeyLJUVVVPOOPLQNS-JTQLQIEISA-N
MW344.39 g/mol
LogP3.87
Rot. Bonds4

About [5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 7792093) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is [5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID7792093
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Name[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESC[C@H]1CCc2sc(C(=O)OCc3nnc(-c4ccco4)o3)cc2C1
InChIInChI=1S/C17H16N2O4S/c1-10-4-5-13-11(7-10)8-14(24-13)17(20)22-9-15-18-19-16(23-15)12-3-2-6-21-12/h2-3,6,8,10H,4-5,7,9H2,1H3/t10-/m0/s1
InChIKeyLJUVVVPOOPLQNS-JTQLQIEISA-N
XLogP3.87
TPSA78.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[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 (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2665035
(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-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl thiophene-2-carboxylate
CID 8630987
ethyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 42582900
[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 16515814
[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 3-phenoxybenzoate
CID 7985148
[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7830696
[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl 2-hydroxybenzoate
CID 7797636
methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7987070

Frequently Asked Questions

What is the IUPAC name of [5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of [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) is [5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is C[C@H]1CCc2sc(C(=O)OCc3nnc(-c4ccco4)o3)cc2C1.
What is the InChIKey of [5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is LJUVVVPOOPLQNS-JTQLQIEISA-N. The full InChI is InChI=1S/C17H16N2O4S/c1-10-4-5-13-11(7-10)8-14(24-13)17(20)22-9-15-18-19-16(23-15)12-3-2-6-21-12/h2-3,6,8,10H,4-5,7,9H2,1H3/t10-/m0/s1.
What are the key properties of [5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 344.39 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 7792093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).