[2-(3-fluoroanilino)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate

C23H21FN2O5S2 — CID 23991034

IUPAC[2-(3-fluoroanilino)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate
SMILESO=C(COC(=O)CC1c2ccccc2CCN1S(=O)(=O)c1cccs1)Nc1cccc(F)c1
InChIInChI=1S/C23H21FN2O5S2/c24-17-6-3-7-18(13-17)25-21(27)15-31-22(28)14-20-19-8-2-1-5-16(19)10-11-26(20)33(29,30)23-9-4-12-32-23/h1-9,12-13,20H,10-11,14-15H2,(H,25,27)
InChIKeyYGRFYGHKVBZEFH-UHFFFAOYSA-N
MW488.56 g/mol
LogP3.75
Rot. Bonds7

About [2-(3-fluoroanilino)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate

[2-(3-fluoroanilino)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate (PubChem CID 23991034) has the molecular formula C23H21FN2O5S2 and a molecular weight of 488.56 g/mol. Its IUPAC name is [2-(3-fluoroanilino)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate.

Molecular Properties

Compound Name[2-(3-fluoroanilino)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate
PubChem CID23991034
Molecular FormulaC23H21FN2O5S2
Molecular Weight488.56 g/mol
Exact Mass488.09
IUPAC Name[2-(3-fluoroanilino)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate
SMILESO=C(COC(=O)CC1c2ccccc2CCN1S(=O)(=O)c1cccs1)Nc1cccc(F)c1
InChIInChI=1S/C23H21FN2O5S2/c24-17-6-3-7-18(13-17)25-21(27)15-31-22(28)14-20-19-8-2-1-5-16(19)10-11-26(20)33(29,30)23-9-4-12-32-23/h1-9,12-13,20H,10-11,14-15H2,(H,25,27)
InChIKeyYGRFYGHKVBZEFH-UHFFFAOYSA-N
XLogP3.75
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.56
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate?
The IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate (CID 23991034) is [2-(3-fluoroanilino)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate.
What is the SMILES notation for [2-(3-fluoroanilino)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate?
The canonical SMILES for [2-(3-fluoroanilino)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate is O=C(COC(=O)CC1c2ccccc2CCN1S(=O)(=O)c1cccs1)Nc1cccc(F)c1.
What is the InChIKey of [2-(3-fluoroanilino)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate?
The InChIKey is YGRFYGHKVBZEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O5S2/c24-17-6-3-7-18(13-17)25-21(27)15-31-22(28)14-20-19-8-2-1-5-16(19)10-11-26(20)33(29,30)23-9-4-12-32-23/h1-9,12-13,20H,10-11,14-15H2,(H,25,27).
What are the key properties of [2-(3-fluoroanilino)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate?
[2-(3-fluoroanilino)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate has a molecular weight of 488.56 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoroanilino)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate is sourced from PubChem (CID 23991034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).