1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate

C24H21N3O5S2 — CID 55390032

IUPAC1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
SMILESCC(OC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)c1nnc(-c2cccs2)o1
InChIInChI=1S/C24H21N3O5S2/c1-16(22-25-26-23(32-22)21-10-5-13-33-21)31-24(28)18-8-4-9-20(14-18)34(29,30)27-12-11-17-6-2-3-7-19(17)15-27/h2-10,13-14,16H,11-12,15H2,1H3
InChIKeyIBMBLOAYHUWKTC-UHFFFAOYSA-N
MW495.58 g/mol
LogP4.46
Rot. Bonds6

About 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate

1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate (PubChem CID 55390032) has the molecular formula C24H21N3O5S2 and a molecular weight of 495.58 g/mol. Its IUPAC name is 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate.

Molecular Properties

Compound Name1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
PubChem CID55390032
Molecular FormulaC24H21N3O5S2
Molecular Weight495.58 g/mol
Exact Mass495.09
IUPAC Name1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
SMILESCC(OC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)c1nnc(-c2cccs2)o1
InChIInChI=1S/C24H21N3O5S2/c1-16(22-25-26-23(32-22)21-10-5-13-33-21)31-24(28)18-8-4-9-20(14-18)34(29,30)27-12-11-17-6-2-3-7-19(17)15-27/h2-10,13-14,16H,11-12,15H2,1H3
InChIKeyIBMBLOAYHUWKTC-UHFFFAOYSA-N
XLogP4.46
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?
The IUPAC name of 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate (CID 55390032) is 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate.
What is the SMILES notation for 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?
The canonical SMILES for 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate is CC(OC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)c1nnc(-c2cccs2)o1.
What is the InChIKey of 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?
The InChIKey is IBMBLOAYHUWKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O5S2/c1-16(22-25-26-23(32-22)21-10-5-13-33-21)31-24(28)18-8-4-9-20(14-18)34(29,30)27-12-11-17-6-2-3-7-19(17)15-27/h2-10,13-14,16H,11-12,15H2,1H3.
What are the key properties of 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?
1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate has a molecular weight of 495.58 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate is sourced from PubChem (CID 55390032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).