[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate

C₂₁H₁₈ClNO₃S — CID 7824720

About [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate

[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 7824720) has the molecular formula C₂₁H₁₈ClNO₃S and a molecular weight of 399.90 g/mol. Its IUPAC name is [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

• Compound Name: [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
• PubChem CID: 7824720
• Molecular Formula: C₂₁H₁₈ClNO₃S
• Molecular Weight: 399.90 g/mol
• Exact Mass: 399.07
• IUPAC Name: [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
• SMILES: C[C@H](OC(=O)c1sc2ccccc2c1Cl)C(=O)N1CCc2ccccc2C1
• InChI: InChI=1S/C21H18ClNO3S/c1-13(20(24)23-11-10-14-6-2-3-7-15(14)12-23)26-21(25)19-18(22)16-8-4-5-9-17(16)27-19/h2-9,13H,10-12H2,1H3/t13-/m0/s1
• InChIKey: TYNUDORUYXOQLS-ZDUSSCGKSA-N
• XLogP: 4.68
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.90
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate?

The IUPAC name of [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate (CID 7824720) is [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate.

What is the SMILES notation for [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate?

The canonical SMILES for [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate is C[C@H](OC(=O)c1sc2ccccc2c1Cl)C(=O)N1CCc2ccccc2C1.

What is the InChIKey of [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate?

The InChIKey is TYNUDORUYXOQLS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H18ClNO3S/c1-13(20(24)23-11-10-14-6-2-3-7-15(14)12-23)26-21(25)19-18(22)16-8-4-5-9-17(16)27-19/h2-9,13H,10-12H2,1H3/t13-/m0/s1.

What are the key properties of [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate?

[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 399.90 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 7824720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 7824720 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.