tert-butyl 2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-benzothiophen-2-yl]acetate

C19H20N2O3S — CID 162040650

IUPACtert-butyl 2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-benzothiophen-2-yl]acetate
SMILESCC(C)(C)OC(=O)Cc1sc2ccccc2c1-c1nc(C2CC2)no1
InChIInChI=1S/C19H20N2O3S/c1-19(2,3)23-15(22)10-14-16(12-6-4-5-7-13(12)25-14)18-20-17(21-24-18)11-8-9-11/h4-7,11H,8-10H2,1-3H3
InChIKeyYXFSJHIKBHGMBE-UHFFFAOYSA-N
MW356.45 g/mol
LogP4.71
Rot. Bonds4

About tert-butyl 2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-benzothiophen-2-yl]acetate

tert-butyl 2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-benzothiophen-2-yl]acetate (PubChem CID 162040650) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is tert-butyl 2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-benzothiophen-2-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-benzothiophen-2-yl]acetate
PubChem CID162040650
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Nametert-butyl 2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-benzothiophen-2-yl]acetate
SMILESCC(C)(C)OC(=O)Cc1sc2ccccc2c1-c1nc(C2CC2)no1
InChIInChI=1S/C19H20N2O3S/c1-19(2,3)23-15(22)10-14-16(12-6-4-5-7-13(12)25-14)18-20-17(21-24-18)11-8-9-11/h4-7,11H,8-10H2,1-3H3
InChIKeyYXFSJHIKBHGMBE-UHFFFAOYSA-N
XLogP4.71
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetate
CID 147701940
tert-butyl N-[1-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]cyclopropyl]carbamate
CID 67516007
tert-butyl N-[(1R)-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2,3-dihydro-1H-inden-1-yl]carbamate
CID 139330971
tert-butyl 2-(2,6-dicyclopropyl-3-pyridinyl)acetate
CID 146423069
2-[2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]acetyl]cyclohexene-1-carboxylic acid
CID 147846051
2-[2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]acetyl]cyclopentene-1-carboxylic acid
CID 147897272
2-(3-cyclooctyl-1,2,4-oxadiazol-5-yl)benzene-1,3-diol
CID 136813508
2-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)benzene-1,3-diol
CID 136813482
4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzamide
CID 111912093
ethyl 2-[8-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]acetate
CID 97032640
tert-butyl 5-naphthalen-1-yl-4-oxopentanoate
CID 159291703
3-fluoro-2-[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136789902

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-benzothiophen-2-yl]acetate?
The IUPAC name of tert-butyl 2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-benzothiophen-2-yl]acetate (CID 162040650) is tert-butyl 2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-benzothiophen-2-yl]acetate.
What is the SMILES notation for tert-butyl 2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-benzothiophen-2-yl]acetate?
The canonical SMILES for tert-butyl 2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-benzothiophen-2-yl]acetate is CC(C)(C)OC(=O)Cc1sc2ccccc2c1-c1nc(C2CC2)no1.
What is the InChIKey of tert-butyl 2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-benzothiophen-2-yl]acetate?
The InChIKey is YXFSJHIKBHGMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-19(2,3)23-15(22)10-14-16(12-6-4-5-7-13(12)25-14)18-20-17(21-24-18)11-8-9-11/h4-7,11H,8-10H2,1-3H3.
What are the key properties of tert-butyl 2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-benzothiophen-2-yl]acetate?
tert-butyl 2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-benzothiophen-2-yl]acetate has a molecular weight of 356.45 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-benzothiophen-2-yl]acetate is sourced from PubChem (CID 162040650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).