1-[2-(diethylamino)ethyl]-2-(2-fluorophenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

C21H23FN2O3S — CID 2926414

IUPAC1-[2-(diethylamino)ethyl]-2-(2-fluorophenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)C1c1ccccc1F
InChIInChI=1S/C21H23FN2O3S/c1-3-23(4-2)11-12-24-18(14-8-5-6-9-15(14)22)17(20(26)21(24)27)19(25)16-10-7-13-28-16/h5-10,13,18,26H,3-4,11-12H2,1-2H3
InChIKeyUANQZRPTUDPMQV-UHFFFAOYSA-N
MW402.49 g/mol
LogP3.81
Rot. Bonds8

About 1-[2-(diethylamino)ethyl]-2-(2-fluorophenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

1-[2-(diethylamino)ethyl]-2-(2-fluorophenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 2926414) has the molecular formula C21H23FN2O3S and a molecular weight of 402.49 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethyl]-2-(2-fluorophenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-[2-(diethylamino)ethyl]-2-(2-fluorophenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
PubChem CID2926414
Molecular FormulaC21H23FN2O3S
Molecular Weight402.49 g/mol
Exact Mass402.14
IUPAC Name1-[2-(diethylamino)ethyl]-2-(2-fluorophenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)C1c1ccccc1F
InChIInChI=1S/C21H23FN2O3S/c1-3-23(4-2)11-12-24-18(14-8-5-6-9-15(14)22)17(20(26)21(24)27)19(25)16-10-7-13-28-16/h5-10,13,18,26H,3-4,11-12H2,1-2H3
InChIKeyUANQZRPTUDPMQV-UHFFFAOYSA-N
XLogP3.81
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)ethyl]-2-(2-fluorophenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of 1-[2-(diethylamino)ethyl]-2-(2-fluorophenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 2926414) is 1-[2-(diethylamino)ethyl]-2-(2-fluorophenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-[2-(diethylamino)ethyl]-2-(2-fluorophenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-[2-(diethylamino)ethyl]-2-(2-fluorophenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)C1c1ccccc1F.
What is the InChIKey of 1-[2-(diethylamino)ethyl]-2-(2-fluorophenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is UANQZRPTUDPMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O3S/c1-3-23(4-2)11-12-24-18(14-8-5-6-9-15(14)22)17(20(26)21(24)27)19(25)16-10-7-13-28-16/h5-10,13,18,26H,3-4,11-12H2,1-2H3.
What are the key properties of 1-[2-(diethylamino)ethyl]-2-(2-fluorophenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
1-[2-(diethylamino)ethyl]-2-(2-fluorophenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 402.49 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)ethyl]-2-(2-fluorophenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 2926414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).