[[2-[2-(3-bromophenyl)ethenylamino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

C30H34BrClNO8PS — CID 91078422

About [[2-[2-(3-bromophenyl)ethenylamino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

[[2-[2-(3-bromophenyl)ethenylamino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 91078422) has the molecular formula C30H34BrClNO8PS and a molecular weight of 715.00 g/mol. Its IUPAC name is [[2-[2-(3-bromophenyl)ethenylamino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [[2-[2-(3-bromophenyl)ethenylamino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
• PubChem CID: 91078422
• Molecular Formula: C30H34BrClNO8PS
• Molecular Weight: 715.00 g/mol
• Exact Mass: 713.06
• IUPAC Name: [[2-[2-(3-bromophenyl)ethenylamino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
• SMILES: CC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)C(C(=O)NC=Cc1cccc(Br)c1)c1csc2ccc(Cl)cc12
• InChI: InChI=1S/C30H34BrClNO8PS/c1-29(2,3)27(35)38-17-40-42(37,41-18-39-28(36)30(4,5)6)25(23-16-43-24-11-10-21(32)15-22(23)24)26(34)33-13-12-19-8-7-9-20(31)14-19/h7-16,25H,17-18H2,1-6H3,(H,33,34)
• InChIKey: RZEJQCBUOXSNAE-UHFFFAOYSA-N
• XLogP: 8.47
• TPSA: 117.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.00
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The IUPAC name of [[2-[2-(3-bromophenyl)ethenylamino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 91078422) is [[2-[2-(3-bromophenyl)ethenylamino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

What is the SMILES notation for [[2-[2-(3-bromophenyl)ethenylamino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The canonical SMILES for [[2-[2-(3-bromophenyl)ethenylamino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)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]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The InChIKey is RZEJQCBUOXSNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34BrClNO8PS/c1-29(2,3)27(35)38-17-40-42(37,41-18-39-28(36)30(4,5)6)25(23-16-43-24-11-10-21(32)15-22(23)24)26(34)33-13-12-19-8-7-9-20(31)14-19/h7-16,25H,17-18H2,1-6H3,(H,33,34).

What are the key properties of [[2-[2-(3-bromophenyl)ethenylamino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?

[[2-[2-(3-bromophenyl)ethenylamino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 715.00 g/mol, XLogP of 8.47, 11 rotatable bonds, 1 hydrogen bond donors, and 9 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]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 91078422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).