ethyl 2-[2-(2,4-dichlorophenyl)ethyl-[2-[4-(2-methoxyethyl)-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetyl]amino]acetate

C27H33Cl2N3O6S — CID 68746316

IUPACethyl 2-[2-(2,4-dichlorophenyl)ethyl-[2-[4-(2-methoxyethyl)-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetyl]amino]acetate
SMILESCCOC(=O)CN(CCc1ccc(Cl)cc1Cl)C(=O)CC1C(=O)N(CCOC)CC(=O)N1CCc1cccs1
InChIInChI=1S/C27H33Cl2N3O6S/c1-3-38-26(35)18-30(10-8-19-6-7-20(28)15-22(19)29)24(33)16-23-27(36)31(12-13-37-2)17-25(34)32(23)11-9-21-5-4-14-39-21/h4-7,14-15,23H,3,8-13,16-18H2,1-2H3
InChIKeyHKBZJTLWWFGUCY-UHFFFAOYSA-N
MW598.55 g/mol
LogP3.31
Rot. Bonds14

About ethyl 2-[2-(2,4-dichlorophenyl)ethyl-[2-[4-(2-methoxyethyl)-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetyl]amino]acetate

ethyl 2-[2-(2,4-dichlorophenyl)ethyl-[2-[4-(2-methoxyethyl)-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetyl]amino]acetate (PubChem CID 68746316) has the molecular formula C27H33Cl2N3O6S and a molecular weight of 598.55 g/mol. Its IUPAC name is ethyl 2-[2-(2,4-dichlorophenyl)ethyl-[2-[4-(2-methoxyethyl)-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(2,4-dichlorophenyl)ethyl-[2-[4-(2-methoxyethyl)-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetyl]amino]acetate
PubChem CID68746316
Molecular FormulaC27H33Cl2N3O6S
Molecular Weight598.55 g/mol
Exact Mass597.15
IUPAC Nameethyl 2-[2-(2,4-dichlorophenyl)ethyl-[2-[4-(2-methoxyethyl)-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetyl]amino]acetate
SMILESCCOC(=O)CN(CCc1ccc(Cl)cc1Cl)C(=O)CC1C(=O)N(CCOC)CC(=O)N1CCc1cccs1
InChIInChI=1S/C27H33Cl2N3O6S/c1-3-38-26(35)18-30(10-8-19-6-7-20(28)15-22(19)29)24(33)16-23-27(36)31(12-13-37-2)17-25(34)32(23)11-9-21-5-4-14-39-21/h4-7,14-15,23H,3,8-13,16-18H2,1-2H3
InChIKeyHKBZJTLWWFGUCY-UHFFFAOYSA-N
XLogP3.31
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.55
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2,4-dichlorophenyl)ethyl-[2-[4-(2-methoxyethyl)-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetyl]amino]acetate?
The IUPAC name of ethyl 2-[2-(2,4-dichlorophenyl)ethyl-[2-[4-(2-methoxyethyl)-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetyl]amino]acetate (CID 68746316) is ethyl 2-[2-(2,4-dichlorophenyl)ethyl-[2-[4-(2-methoxyethyl)-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[2-(2,4-dichlorophenyl)ethyl-[2-[4-(2-methoxyethyl)-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetyl]amino]acetate?
The canonical SMILES for ethyl 2-[2-(2,4-dichlorophenyl)ethyl-[2-[4-(2-methoxyethyl)-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetyl]amino]acetate is CCOC(=O)CN(CCc1ccc(Cl)cc1Cl)C(=O)CC1C(=O)N(CCOC)CC(=O)N1CCc1cccs1.
What is the InChIKey of ethyl 2-[2-(2,4-dichlorophenyl)ethyl-[2-[4-(2-methoxyethyl)-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetyl]amino]acetate?
The InChIKey is HKBZJTLWWFGUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33Cl2N3O6S/c1-3-38-26(35)18-30(10-8-19-6-7-20(28)15-22(19)29)24(33)16-23-27(36)31(12-13-37-2)17-25(34)32(23)11-9-21-5-4-14-39-21/h4-7,14-15,23H,3,8-13,16-18H2,1-2H3.
What are the key properties of ethyl 2-[2-(2,4-dichlorophenyl)ethyl-[2-[4-(2-methoxyethyl)-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetyl]amino]acetate?
ethyl 2-[2-(2,4-dichlorophenyl)ethyl-[2-[4-(2-methoxyethyl)-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetyl]amino]acetate has a molecular weight of 598.55 g/mol, XLogP of 3.31, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2,4-dichlorophenyl)ethyl-[2-[4-(2-methoxyethyl)-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetyl]amino]acetate is sourced from PubChem (CID 68746316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).