(2-fluorophenyl)methyl 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate

C22H20FNO4S2 — CID 23733538

IUPAC(2-fluorophenyl)methyl 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate
SMILESO=C(CC1c2ccccc2CCN1S(=O)(=O)c1cccs1)OCc1ccccc1F
InChIInChI=1S/C22H20FNO4S2/c23-19-9-4-2-7-17(19)15-28-21(25)14-20-18-8-3-1-6-16(18)11-12-24(20)30(26,27)22-10-5-13-29-22/h1-10,13,20H,11-12,14-15H2
InChIKeyMCXSMCZLCOQZMC-UHFFFAOYSA-N
MW445.54 g/mol
LogP4.31
Rot. Bonds6

About (2-fluorophenyl)methyl 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate

(2-fluorophenyl)methyl 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate (PubChem CID 23733538) has the molecular formula C22H20FNO4S2 and a molecular weight of 445.54 g/mol. Its IUPAC name is (2-fluorophenyl)methyl 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate.

Molecular Properties

Compound Name(2-fluorophenyl)methyl 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate
PubChem CID23733538
Molecular FormulaC22H20FNO4S2
Molecular Weight445.54 g/mol
Exact Mass445.08
IUPAC Name(2-fluorophenyl)methyl 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate
SMILESO=C(CC1c2ccccc2CCN1S(=O)(=O)c1cccs1)OCc1ccccc1F
InChIInChI=1S/C22H20FNO4S2/c23-19-9-4-2-7-17(19)15-28-21(25)14-20-18-8-3-1-6-16(18)11-12-24(20)30(26,27)22-10-5-13-29-22/h1-10,13,20H,11-12,14-15H2
InChIKeyMCXSMCZLCOQZMC-UHFFFAOYSA-N
XLogP4.31
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)methyl 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate?
The IUPAC name of (2-fluorophenyl)methyl 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate (CID 23733538) is (2-fluorophenyl)methyl 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate.
What is the SMILES notation for (2-fluorophenyl)methyl 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate?
The canonical SMILES for (2-fluorophenyl)methyl 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate is O=C(CC1c2ccccc2CCN1S(=O)(=O)c1cccs1)OCc1ccccc1F.
What is the InChIKey of (2-fluorophenyl)methyl 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate?
The InChIKey is MCXSMCZLCOQZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FNO4S2/c23-19-9-4-2-7-17(19)15-28-21(25)14-20-18-8-3-1-6-16(18)11-12-24(20)30(26,27)22-10-5-13-29-22/h1-10,13,20H,11-12,14-15H2.
What are the key properties of (2-fluorophenyl)methyl 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate?
(2-fluorophenyl)methyl 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate has a molecular weight of 445.54 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)methyl 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate is sourced from PubChem (CID 23733538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).