tert-butyl 2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetate

C19H24N2O3S — CID 147701940

IUPACtert-butyl 2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetate
SMILESCC(C)(C)OC(=O)Cc1sc2c(c1-c1nc(C3CC3)no1)CCCC2
InChIInChI=1S/C19H24N2O3S/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/h11H,4-10H2,1-3H3
InChIKeyGTALFUHOGBFGKE-UHFFFAOYSA-N
MW360.48 g/mol
LogP4.44
Rot. Bonds4

About tert-butyl 2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetate

tert-butyl 2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetate (PubChem CID 147701940) has the molecular formula C19H24N2O3S and a molecular weight of 360.48 g/mol. Its IUPAC name is tert-butyl 2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetate
PubChem CID147701940
Molecular FormulaC19H24N2O3S
Molecular Weight360.48 g/mol
Exact Mass360.15
IUPAC Nametert-butyl 2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetate
SMILESCC(C)(C)OC(=O)Cc1sc2c(c1-c1nc(C3CC3)no1)CCCC2
InChIInChI=1S/C19H24N2O3S/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/h11H,4-10H2,1-3H3
InChIKeyGTALFUHOGBFGKE-UHFFFAOYSA-N
XLogP4.44
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetate with MolForge

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Related Compounds

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
tert-butyl 2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-benzothiophen-2-yl]acetate
CID 162040650
4-[2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]-3,6-dihydro-2H-pyran-5-carboxylic acid
CID 160503802
3-[2-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid
CID 149482976
[4-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-3,6-dihydro-2H-pyran-5-yl] hydrogen carbonate
CID 121281748
1-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyrrolidine-2-carboxylic acid
CID 118158611
2-[2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]cyclopentene-1-carboxylic acid
CID 147107622
1-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]pyrrolidine-2-carboxylic acid
CID 118158516
3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
CID 65330435
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-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl]carbamoyl]cyclohexene-1-carboxylic acid
CID 72734699
3-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid
CID 118158551

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetate?
The IUPAC name of tert-butyl 2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetate (CID 147701940) is tert-butyl 2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetate.
What is the SMILES notation for tert-butyl 2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetate?
The canonical SMILES for tert-butyl 2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetate is CC(C)(C)OC(=O)Cc1sc2c(c1-c1nc(C3CC3)no1)CCCC2.
What is the InChIKey of tert-butyl 2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetate?
The InChIKey is GTALFUHOGBFGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3S/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/h11H,4-10H2,1-3H3.
What are the key properties of tert-butyl 2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetate?
tert-butyl 2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetate has a molecular weight of 360.48 g/mol, XLogP of 4.44, 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)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetate is sourced from PubChem (CID 147701940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).