3-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole

C17H13F3N2O3S2 — CID 20935919

IUPAC3-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole
SMILESO=S(=O)(c1ccc(-c2cc(C(F)(F)F)on2)s1)N1CCc2ccccc2C1
InChIInChI=1S/C17H13F3N2O3S2/c18-17(19,20)15-9-13(21-25-15)14-5-6-16(26-14)27(23,24)22-8-7-11-3-1-2-4-12(11)10-22/h1-6,9H,7-8,10H2
InChIKeyNJMFPIZVYLHQDR-UHFFFAOYSA-N
MW414.43 g/mol
LogP4.17
Rot. Bonds3

About 3-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole

3-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole (PubChem CID 20935919) has the molecular formula C17H13F3N2O3S2 and a molecular weight of 414.43 g/mol. Its IUPAC name is 3-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole.

Molecular Properties

Compound Name3-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole
PubChem CID20935919
Molecular FormulaC17H13F3N2O3S2
Molecular Weight414.43 g/mol
Exact Mass414.03
IUPAC Name3-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole
SMILESO=S(=O)(c1ccc(-c2cc(C(F)(F)F)on2)s1)N1CCc2ccccc2C1
InChIInChI=1S/C17H13F3N2O3S2/c18-17(19,20)15-9-13(21-25-15)14-5-6-16(26-14)27(23,24)22-8-7-11-3-1-2-4-12(11)10-22/h1-6,9H,7-8,10H2
InChIKeyNJMFPIZVYLHQDR-UHFFFAOYSA-N
XLogP4.17
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole?
The IUPAC name of 3-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole (CID 20935919) is 3-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole.
What is the SMILES notation for 3-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole?
The canonical SMILES for 3-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole is O=S(=O)(c1ccc(-c2cc(C(F)(F)F)on2)s1)N1CCc2ccccc2C1.
What is the InChIKey of 3-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole?
The InChIKey is NJMFPIZVYLHQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O3S2/c18-17(19,20)15-9-13(21-25-15)14-5-6-16(26-14)27(23,24)22-8-7-11-3-1-2-4-12(11)10-22/h1-6,9H,7-8,10H2.
What are the key properties of 3-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole?
3-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole has a molecular weight of 414.43 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole is sourced from PubChem (CID 20935919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).