[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate

C17H15Cl2NO4S — CID 7238039

IUPAC[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
SMILESO=C(COC(=O)CCC(=O)c1ccc(Cl)s1)NCc1cccc(Cl)c1
InChIInChI=1S/C17H15Cl2NO4S/c18-12-3-1-2-11(8-12)9-20-16(22)10-24-17(23)7-4-13(21)14-5-6-15(19)25-14/h1-3,5-6,8H,4,7,9-10H2,(H,20,22)
InChIKeyCUKWJTIQUDOKCJ-UHFFFAOYSA-N
MW400.28 g/mol
LogP3.88
Rot. Bonds8

About [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate

[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate (PubChem CID 7238039) has the molecular formula C17H15Cl2NO4S and a molecular weight of 400.28 g/mol. Its IUPAC name is [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
PubChem CID7238039
Molecular FormulaC17H15Cl2NO4S
Molecular Weight400.28 g/mol
Exact Mass399.01
IUPAC Name[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
SMILESO=C(COC(=O)CCC(=O)c1ccc(Cl)s1)NCc1cccc(Cl)c1
InChIInChI=1S/C17H15Cl2NO4S/c18-12-3-1-2-11(8-12)9-20-16(22)10-24-17(23)7-4-13(21)14-5-6-15(19)25-14/h1-3,5-6,8H,4,7,9-10H2,(H,20,22)
InChIKeyCUKWJTIQUDOKCJ-UHFFFAOYSA-N
XLogP3.88
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 ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-N-[(3-chlorophenyl)methyl]thiophene-2-carboxamide
CID 9165422
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 7238018
(2-benzamido-2-oxoethyl) 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 7583505
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 8019120
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate
CID 8662212
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate
CID 7762959
2-[(3-chlorophenyl)methoxy]-1-(5-chlorothiophen-2-yl)ethanone
CID 65126522
[2-(2-methylanilino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 7238274
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 7860965
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3-(2-methylphenoxy)propanoate
CID 55316485
N-[(3-chlorophenyl)methyl]-2-methoxyacetamide
CID 60636717
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] benzoate
CID 7514858

Frequently Asked Questions

What is the IUPAC name of [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate?
The IUPAC name of [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate (CID 7238039) is [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate.
What is the SMILES notation for [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate?
The canonical SMILES for [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate is O=C(COC(=O)CCC(=O)c1ccc(Cl)s1)NCc1cccc(Cl)c1.
What is the InChIKey of [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate?
The InChIKey is CUKWJTIQUDOKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2NO4S/c18-12-3-1-2-11(8-12)9-20-16(22)10-24-17(23)7-4-13(21)14-5-6-15(19)25-14/h1-3,5-6,8H,4,7,9-10H2,(H,20,22).
What are the key properties of [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate?
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate has a molecular weight of 400.28 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate is sourced from PubChem (CID 7238039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).