[2-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate

C19H21FN2O4S — CID 7835084

IUPAC[2-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
SMILESCCN(CC(=O)NCc1ccc(F)cc1)C(=O)COC(=O)c1sccc1C
InChIInChI=1S/C19H21FN2O4S/c1-3-22(11-16(23)21-10-14-4-6-15(20)7-5-14)17(24)12-26-19(25)18-13(2)8-9-27-18/h4-9H,3,10-12H2,1-2H3,(H,21,23)
InChIKeySBRGLXVTRJAOEK-UHFFFAOYSA-N
MW392.45 g/mol
LogP2.52
Rot. Bonds8

About [2-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate

[2-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate (PubChem CID 7835084) has the molecular formula C19H21FN2O4S and a molecular weight of 392.45 g/mol. Its IUPAC name is [2-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
PubChem CID7835084
Molecular FormulaC19H21FN2O4S
Molecular Weight392.45 g/mol
Exact Mass392.12
IUPAC Name[2-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
SMILESCCN(CC(=O)NCc1ccc(F)cc1)C(=O)COC(=O)c1sccc1C
InChIInChI=1S/C19H21FN2O4S/c1-3-22(11-16(23)21-10-14-4-6-15(20)7-5-14)17(24)12-26-19(25)18-13(2)8-9-27-18/h4-9H,3,10-12H2,1-2H3,(H,21,23)
InChIKeySBRGLXVTRJAOEK-UHFFFAOYSA-N
XLogP2.52
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The IUPAC name of [2-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate (CID 7835084) is [2-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The canonical SMILES for [2-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate is CCN(CC(=O)NCc1ccc(F)cc1)C(=O)COC(=O)c1sccc1C.
What is the InChIKey of [2-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The InChIKey is SBRGLXVTRJAOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O4S/c1-3-22(11-16(23)21-10-14-4-6-15(20)7-5-14)17(24)12-26-19(25)18-13(2)8-9-27-18/h4-9H,3,10-12H2,1-2H3,(H,21,23).
What are the key properties of [2-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
[2-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate has a molecular weight of 392.45 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate is sourced from PubChem (CID 7835084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).