(4-oxo-4-thiophen-2-ylbutyl) 2-[(2,4-dichlorobenzoyl)amino]acetate

C17H15Cl2NO4S — CID 7843773

IUPAC(4-oxo-4-thiophen-2-ylbutyl) 2-[(2,4-dichlorobenzoyl)amino]acetate
SMILESO=C(CNC(=O)c1ccc(Cl)cc1Cl)OCCCC(=O)c1cccs1
InChIInChI=1S/C17H15Cl2NO4S/c18-11-5-6-12(13(19)9-11)17(23)20-10-16(22)24-7-1-3-14(21)15-4-2-8-25-15/h2,4-6,8-9H,1,3,7,10H2,(H,20,23)
InChIKeyUHHPPBZJLOVFIA-UHFFFAOYSA-N
MW400.28 g/mol
LogP3.99
Rot. Bonds8

About (4-oxo-4-thiophen-2-ylbutyl) 2-[(2,4-dichlorobenzoyl)amino]acetate

(4-oxo-4-thiophen-2-ylbutyl) 2-[(2,4-dichlorobenzoyl)amino]acetate (PubChem CID 7843773) has the molecular formula C17H15Cl2NO4S and a molecular weight of 400.28 g/mol. Its IUPAC name is (4-oxo-4-thiophen-2-ylbutyl) 2-[(2,4-dichlorobenzoyl)amino]acetate.

Molecular Properties

Compound Name(4-oxo-4-thiophen-2-ylbutyl) 2-[(2,4-dichlorobenzoyl)amino]acetate
PubChem CID7843773
Molecular FormulaC17H15Cl2NO4S
Molecular Weight400.28 g/mol
Exact Mass399.01
IUPAC Name(4-oxo-4-thiophen-2-ylbutyl) 2-[(2,4-dichlorobenzoyl)amino]acetate
SMILESO=C(CNC(=O)c1ccc(Cl)cc1Cl)OCCCC(=O)c1cccs1
InChIInChI=1S/C17H15Cl2NO4S/c18-11-5-6-12(13(19)9-11)17(23)20-10-16(22)24-7-1-3-14(21)15-4-2-8-25-15/h2,4-6,8-9H,1,3,7,10H2,(H,20,23)
InChIKeyUHHPPBZJLOVFIA-UHFFFAOYSA-N
XLogP3.99
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.28
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-dichlorophenyl)-4-thiophen-2-ylbutane-1,4-dione
CID 126060994
2-phenoxyethyl 2-[(2,4-dichlorobenzoyl)amino]acetate
CID 7843771
3-(thiophene-2-carbonylamino)propyl 4-(2,4-dichlorophenoxy)butanoate
CID 84559146
(4-oxo-4-thiophen-2-ylbutyl) 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883044
2-oxopropyl 2-[(2,4-dichlorobenzoyl)amino]acetate
CID 7843867
2-(4-ethoxyphenoxy)ethyl 2-[(2,4-dichlorobenzoyl)amino]acetate
CID 7843780
(2-oxo-2-thiophen-2-ylethyl) 2-[[2-[(4-chlorobenzoyl)amino]acetyl]amino]acetate
CID 3518891
1-thiophen-2-yl-4-(2,4,5-trichlorophenoxy)butan-1-one
CID 60625178
[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 2,4-dichlorobenzoate
CID 4858613
(4-oxo-4-thiophen-2-ylbutyl) 2-[(2-chlorobenzoyl)amino]-4,5-dimethoxybenzoate
CID 42990147
4-(4-chloro-3-methylphenoxy)-1-thiophen-2-ylbutan-1-one
CID 62028894
4-(2-chlorophenoxy)-1-thiophen-2-ylbutan-1-one
CID 62030266

Frequently Asked Questions

What is the IUPAC name of (4-oxo-4-thiophen-2-ylbutyl) 2-[(2,4-dichlorobenzoyl)amino]acetate?
The IUPAC name of (4-oxo-4-thiophen-2-ylbutyl) 2-[(2,4-dichlorobenzoyl)amino]acetate (CID 7843773) is (4-oxo-4-thiophen-2-ylbutyl) 2-[(2,4-dichlorobenzoyl)amino]acetate.
What is the SMILES notation for (4-oxo-4-thiophen-2-ylbutyl) 2-[(2,4-dichlorobenzoyl)amino]acetate?
The canonical SMILES for (4-oxo-4-thiophen-2-ylbutyl) 2-[(2,4-dichlorobenzoyl)amino]acetate is O=C(CNC(=O)c1ccc(Cl)cc1Cl)OCCCC(=O)c1cccs1.
What is the InChIKey of (4-oxo-4-thiophen-2-ylbutyl) 2-[(2,4-dichlorobenzoyl)amino]acetate?
The InChIKey is UHHPPBZJLOVFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2NO4S/c18-11-5-6-12(13(19)9-11)17(23)20-10-16(22)24-7-1-3-14(21)15-4-2-8-25-15/h2,4-6,8-9H,1,3,7,10H2,(H,20,23).
What are the key properties of (4-oxo-4-thiophen-2-ylbutyl) 2-[(2,4-dichlorobenzoyl)amino]acetate?
(4-oxo-4-thiophen-2-ylbutyl) 2-[(2,4-dichlorobenzoyl)amino]acetate has a molecular weight of 400.28 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-4-thiophen-2-ylbutyl) 2-[(2,4-dichlorobenzoyl)amino]acetate is sourced from PubChem (CID 7843773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).