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

C23H20ClFN2O5S2 — CID 23768778

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

[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate (PubChem CID 23768778) has the molecular formula C23H20ClFN2O5S2 and a molecular weight of 523.01 g/mol. Its IUPAC name is [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate.

Molecular Properties

• Compound Name: [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate
• PubChem CID: 23768778
• Molecular Formula: C23H20ClFN2O5S2
• Molecular Weight: 523.01 g/mol
• Exact Mass: 522.05
• IUPAC Name: [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate
• SMILES: O=C(COC(=O)CC1c2ccccc2CCN1S(=O)(=O)c1cccs1)Nc1ccc(Cl)cc1F
• InChI: InChI=1S/C23H20ClFN2O5S2/c24-16-7-8-19(18(25)12-16)26-21(28)14-32-22(29)13-20-17-5-2-1-4-15(17)9-10-27(20)34(30,31)23-6-3-11-33-23/h1-8,11-12,20H,9-10,13-14H2,(H,26,28)
• InChIKey: ZKHUCUXCUYGEKC-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.01
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate?

The IUPAC name of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate (CID 23768778) is [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate.

What is the SMILES notation for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate?

The canonical SMILES for [2-(4-chloro-2-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)Nc1ccc(Cl)cc1F.

What is the InChIKey of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate?

The InChIKey is ZKHUCUXCUYGEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN2O5S2/c24-16-7-8-19(18(25)12-16)26-21(28)14-32-22(29)13-20-17-5-2-1-4-15(17)9-10-27(20)34(30,31)23-6-3-11-33-23/h1-8,11-12,20H,9-10,13-14H2,(H,26,28).

What are the key properties of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate?

[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate has a molecular weight of 523.01 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate is sourced from PubChem (CID 23768778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).