[2-[2-(3-bromophenyl)ethenylamino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid

C23H22BrClNO7PS — CID 91468580

About [2-[2-(3-bromophenyl)ethenylamino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid

[2-[2-(3-bromophenyl)ethenylamino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid (PubChem CID 91468580) has the molecular formula C23H22BrClNO7PS and a molecular weight of 602.83 g/mol. Its IUPAC name is [2-[2-(3-bromophenyl)ethenylamino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid.

Molecular Properties

• Compound Name: [2-[2-(3-bromophenyl)ethenylamino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid
• PubChem CID: 91468580
• Molecular Formula: C23H22BrClNO7PS
• Molecular Weight: 602.83 g/mol
• Exact Mass: 600.97
• IUPAC Name: [2-[2-(3-bromophenyl)ethenylamino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid
• SMILES: CC(C)OC(=O)OCOP(=O)(O)C(C(=O)NC=Cc1cccc(Br)c1)c1csc2ccc(Cl)cc12
• InChI: InChI=1S/C23H22BrClNO7PS/c1-14(2)33-23(28)31-13-32-34(29,30)21(19-12-35-20-7-6-17(25)11-18(19)20)22(27)26-9-8-15-4-3-5-16(24)10-15/h3-12,14,21H,13H2,1-2H3,(H,26,27)(H,29,30)
• InChIKey: GGXUNTURFSOYJE-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 111.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.83
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-(3-bromophenyl)ethenylamino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid?

The IUPAC name of [2-[2-(3-bromophenyl)ethenylamino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid (CID 91468580) is [2-[2-(3-bromophenyl)ethenylamino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid.

What is the SMILES notation for [2-[2-(3-bromophenyl)ethenylamino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid?

The canonical SMILES for [2-[2-(3-bromophenyl)ethenylamino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid is CC(C)OC(=O)OCOP(=O)(O)C(C(=O)NC=Cc1cccc(Br)c1)c1csc2ccc(Cl)cc12.

What is the InChIKey of [2-[2-(3-bromophenyl)ethenylamino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid?

The InChIKey is GGXUNTURFSOYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrClNO7PS/c1-14(2)33-23(28)31-13-32-34(29,30)21(19-12-35-20-7-6-17(25)11-18(19)20)22(27)26-9-8-15-4-3-5-16(24)10-15/h3-12,14,21H,13H2,1-2H3,(H,26,27)(H,29,30).

What are the key properties of [2-[2-(3-bromophenyl)ethenylamino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid?

[2-[2-(3-bromophenyl)ethenylamino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid has a molecular weight of 602.83 g/mol, XLogP of 6.87, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-(3-bromophenyl)ethenylamino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid is sourced from PubChem (CID 91468580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).