[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

C17H14N2O5S — CID 7701503

IUPAC[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESC[C@H](OC(=O)c1ccc2c(c1)OCCO2)c1nnc(-c2cccs2)o1
InChIInChI=1S/C17H14N2O5S/c1-10(15-18-19-16(24-15)14-3-2-8-25-14)23-17(20)11-4-5-12-13(9-11)22-7-6-21-12/h2-5,8-10H,6-7H2,1H3/t10-/m0/s1
InChIKeySRLRDKRKSXRCLX-JTQLQIEISA-N
MW358.38 g/mol
LogP3.49
Rot. Bonds4

About [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (PubChem CID 7701503) has the molecular formula C17H14N2O5S and a molecular weight of 358.38 g/mol. Its IUPAC name is [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.

Molecular Properties

Compound Name[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
PubChem CID7701503
Molecular FormulaC17H14N2O5S
Molecular Weight358.38 g/mol
Exact Mass358.06
IUPAC Name[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESC[C@H](OC(=O)c1ccc2c(c1)OCCO2)c1nnc(-c2cccs2)o1
InChIInChI=1S/C17H14N2O5S/c1-10(15-18-19-16(24-15)14-3-2-8-25-14)23-17(20)11-4-5-12-13(9-11)22-7-6-21-12/h2-5,8-10H,6-7H2,1H3/t10-/m0/s1
InChIKeySRLRDKRKSXRCLX-JTQLQIEISA-N
XLogP3.49
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate with MolForge

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Related Compounds

1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2,3-dimethylquinoxaline-6-carboxylate
CID 46825552
1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 3-amino-4-chlorobenzoate
CID 18198799
[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 4-formylbenzoate
CID 7698144
[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 4-(dimethylsulfamoyl)benzoate
CID 7702665
1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 4-(4-acetyloxyphenyl)benzoate
CID 18281532
1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 4-methyl-3-pyrrol-1-ylbenzoate
CID 24671221
1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 4-(trifluoromethylsulfanyl)benzoate
CID 24501204
1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 4-(cyclopropylsulfamoyl)benzoate
CID 43032165
[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2,6-difluorobenzoate
CID 7699524
[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2,4,5-trimethoxybenzoate
CID 7699944
1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 46824430
[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2,4-dichlorobenzoate
CID 7716323

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The IUPAC name of [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (CID 7701503) is [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.
What is the SMILES notation for [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The canonical SMILES for [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is C[C@H](OC(=O)c1ccc2c(c1)OCCO2)c1nnc(-c2cccs2)o1.
What is the InChIKey of [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The InChIKey is SRLRDKRKSXRCLX-JTQLQIEISA-N. The full InChI is InChI=1S/C17H14N2O5S/c1-10(15-18-19-16(24-15)14-3-2-8-25-14)23-17(20)11-4-5-12-13(9-11)22-7-6-21-12/h2-5,8-10H,6-7H2,1H3/t10-/m0/s1.
What are the key properties of [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate has a molecular weight of 358.38 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is sourced from PubChem (CID 7701503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).