2-(2,3-dihydro-1-benzothiophen-3-yl)-5-[(2S,3S)-2-phenyloxolan-3-yl]-1,3,4-oxadiazole

C20H18N2O2S — CID 167902311

IUPAC2-(2,3-dihydro-1-benzothiophen-3-yl)-5-[(2S,3S)-2-phenyloxolan-3-yl]-1,3,4-oxadiazole
SMILESc1ccc([C@H]2OCC[C@@H]2c2nnc(C3CSc4ccccc43)o2)cc1
InChIInChI=1S/C20H18N2O2S/c1-2-6-13(7-3-1)18-15(10-11-23-18)19-21-22-20(24-19)16-12-25-17-9-5-4-8-14(16)17/h1-9,15-16,18H,10-12H2/t15-,16?,18+/m0/s1
InChIKeyPSJZNFUXVKSPQB-NANQTSIFSA-N
MW350.44 g/mol
LogP4.55
Rot. Bonds3

About 2-(2,3-dihydro-1-benzothiophen-3-yl)-5-[(2S,3S)-2-phenyloxolan-3-yl]-1,3,4-oxadiazole

2-(2,3-dihydro-1-benzothiophen-3-yl)-5-[(2S,3S)-2-phenyloxolan-3-yl]-1,3,4-oxadiazole (PubChem CID 167902311) has the molecular formula C20H18N2O2S and a molecular weight of 350.44 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzothiophen-3-yl)-5-[(2S,3S)-2-phenyloxolan-3-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzothiophen-3-yl)-5-[(2S,3S)-2-phenyloxolan-3-yl]-1,3,4-oxadiazole
PubChem CID167902311
Molecular FormulaC20H18N2O2S
Molecular Weight350.44 g/mol
Exact Mass350.11
IUPAC Name2-(2,3-dihydro-1-benzothiophen-3-yl)-5-[(2S,3S)-2-phenyloxolan-3-yl]-1,3,4-oxadiazole
SMILESc1ccc([C@H]2OCC[C@@H]2c2nnc(C3CSc4ccccc43)o2)cc1
InChIInChI=1S/C20H18N2O2S/c1-2-6-13(7-3-1)18-15(10-11-23-18)19-21-22-20(24-19)16-12-25-17-9-5-4-8-14(16)17/h1-9,15-16,18H,10-12H2/t15-,16?,18+/m0/s1
InChIKeyPSJZNFUXVKSPQB-NANQTSIFSA-N
XLogP4.55
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzothiophen-3-yl)-5-[(2S,3S)-2-phenyloxolan-3-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-(2,3-dihydro-1-benzothiophen-3-yl)-5-[(2S,3S)-2-phenyloxolan-3-yl]-1,3,4-oxadiazole (CID 167902311) is 2-(2,3-dihydro-1-benzothiophen-3-yl)-5-[(2S,3S)-2-phenyloxolan-3-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2,3-dihydro-1-benzothiophen-3-yl)-5-[(2S,3S)-2-phenyloxolan-3-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(2,3-dihydro-1-benzothiophen-3-yl)-5-[(2S,3S)-2-phenyloxolan-3-yl]-1,3,4-oxadiazole is c1ccc([C@H]2OCC[C@@H]2c2nnc(C3CSc4ccccc43)o2)cc1.
What is the InChIKey of 2-(2,3-dihydro-1-benzothiophen-3-yl)-5-[(2S,3S)-2-phenyloxolan-3-yl]-1,3,4-oxadiazole?
The InChIKey is PSJZNFUXVKSPQB-NANQTSIFSA-N. The full InChI is InChI=1S/C20H18N2O2S/c1-2-6-13(7-3-1)18-15(10-11-23-18)19-21-22-20(24-19)16-12-25-17-9-5-4-8-14(16)17/h1-9,15-16,18H,10-12H2/t15-,16?,18+/m0/s1.
What are the key properties of 2-(2,3-dihydro-1-benzothiophen-3-yl)-5-[(2S,3S)-2-phenyloxolan-3-yl]-1,3,4-oxadiazole?
2-(2,3-dihydro-1-benzothiophen-3-yl)-5-[(2S,3S)-2-phenyloxolan-3-yl]-1,3,4-oxadiazole has a molecular weight of 350.44 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzothiophen-3-yl)-5-[(2S,3S)-2-phenyloxolan-3-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 167902311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).