[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-(4-fluorophenyl)thiophene-2-carboxylate

C22H18ClFN2O4S — CID 46812349

IUPAC[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-(4-fluorophenyl)thiophene-2-carboxylate
SMILESCN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)c1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C22H18ClFN2O4S/c1-26(12-20(27)25-17-5-3-2-4-16(17)23)21(28)13-30-22(29)19-11-10-18(31-19)14-6-8-15(24)9-7-14/h2-11H,12-13H2,1H3,(H,25,27)
InChIKeyNHIRWSHAXSZJGA-UHFFFAOYSA-N
MW460.91 g/mol
LogP4.46
Rot. Bonds7

About [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-(4-fluorophenyl)thiophene-2-carboxylate

[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-(4-fluorophenyl)thiophene-2-carboxylate (PubChem CID 46812349) has the molecular formula C22H18ClFN2O4S and a molecular weight of 460.91 g/mol. Its IUPAC name is [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-(4-fluorophenyl)thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-(4-fluorophenyl)thiophene-2-carboxylate
PubChem CID46812349
Molecular FormulaC22H18ClFN2O4S
Molecular Weight460.91 g/mol
Exact Mass460.07
IUPAC Name[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-(4-fluorophenyl)thiophene-2-carboxylate
SMILESCN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)c1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C22H18ClFN2O4S/c1-26(12-20(27)25-17-5-3-2-4-16(17)23)21(28)13-30-22(29)19-11-10-18(31-19)14-6-8-15(24)9-7-14/h2-11H,12-13H2,1H3,(H,25,27)
InChIKeyNHIRWSHAXSZJGA-UHFFFAOYSA-N
XLogP4.46
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.91
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-(4-fluorophenyl)thiophene-2-carboxylate?
The IUPAC name of [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-(4-fluorophenyl)thiophene-2-carboxylate (CID 46812349) is [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-(4-fluorophenyl)thiophene-2-carboxylate.
What is the SMILES notation for [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-(4-fluorophenyl)thiophene-2-carboxylate?
The canonical SMILES for [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-(4-fluorophenyl)thiophene-2-carboxylate is CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)c1ccc(-c2ccc(F)cc2)s1.
What is the InChIKey of [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-(4-fluorophenyl)thiophene-2-carboxylate?
The InChIKey is NHIRWSHAXSZJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN2O4S/c1-26(12-20(27)25-17-5-3-2-4-16(17)23)21(28)13-30-22(29)19-11-10-18(31-19)14-6-8-15(24)9-7-14/h2-11H,12-13H2,1H3,(H,25,27).
What are the key properties of [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-(4-fluorophenyl)thiophene-2-carboxylate?
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-(4-fluorophenyl)thiophene-2-carboxylate has a molecular weight of 460.91 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-(4-fluorophenyl)thiophene-2-carboxylate is sourced from PubChem (CID 46812349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).