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

C23H20BrNO5S2 — CID 2377678

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

[2-(3-bromophenyl)-2-oxoethyl] 2-[(1S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate (PubChem CID 2377678) has the molecular formula C23H20BrNO5S2 and a molecular weight of 534.45 g/mol. Its IUPAC name is [2-(3-bromophenyl)-2-oxoethyl] 2-[(1S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

Molecular Properties

• Compound Name: [2-(3-bromophenyl)-2-oxoethyl] 2-[(1S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
• PubChem CID: 2377678
• Molecular Formula: C23H20BrNO5S2
• Molecular Weight: 534.45 g/mol
• Exact Mass: 533.00
• IUPAC Name: [2-(3-bromophenyl)-2-oxoethyl] 2-[(1S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
• SMILES: O=C(C[C@H]1c2ccccc2CCN1S(=O)(=O)c1cccs1)OCC(=O)c1cccc(Br)c1
• InChI: InChI=1S/C23H20BrNO5S2/c24-18-7-3-6-17(13-18)21(26)15-30-22(27)14-20-19-8-2-1-5-16(19)10-11-25(20)32(28,29)23-9-4-12-31-23/h1-9,12-13,20H,10-11,14-15H2/t20-/m0/s1
• InChIKey: BANOQWQBKHEFGF-FQEVSTJZSA-N
• XLogP: 4.61
• TPSA: 80.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.45
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [2-(3-bromophenyl)-2-oxoethyl] 2-[(1S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate (CID 2377678) is [2-(3-bromophenyl)-2-oxoethyl] 2-[(1S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

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

The canonical SMILES for [2-(3-bromophenyl)-2-oxoethyl] 2-[(1S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate is O=C(C[C@H]1c2ccccc2CCN1S(=O)(=O)c1cccs1)OCC(=O)c1cccc(Br)c1.

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

The InChIKey is BANOQWQBKHEFGF-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H20BrNO5S2/c24-18-7-3-6-17(13-18)21(26)15-30-22(27)14-20-19-8-2-1-5-16(19)10-11-25(20)32(28,29)23-9-4-12-31-23/h1-9,12-13,20H,10-11,14-15H2/t20-/m0/s1.

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

[2-(3-bromophenyl)-2-oxoethyl] 2-[(1S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate has a molecular weight of 534.45 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-bromophenyl)-2-oxoethyl] 2-[(1S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate is sourced from PubChem (CID 2377678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).