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

C23H28N2O4S — CID 6553032

IUPAC(2S)-1-[2-(diethylamino)ethyl]-2-(3-ethoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCCOc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(CC)CC)c1
InChIInChI=1S/C23H28N2O4S/c1-4-24(5-2)12-13-25-20(16-9-7-10-17(15-16)29-6-3)19(22(27)23(25)28)21(26)18-11-8-14-30-18/h7-11,14-15,20,27H,4-6,12-13H2,1-3H3/t20-/m0/s1
InChIKeyHKOMCGDBEYSPIZ-FQEVSTJZSA-N
MW428.55 g/mol
LogP4.07
Rot. Bonds10

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

(2S)-1-[2-(diethylamino)ethyl]-2-(3-ethoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 6553032) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is (2S)-1-[2-(diethylamino)ethyl]-2-(3-ethoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-1-[2-(diethylamino)ethyl]-2-(3-ethoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
PubChem CID6553032
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC Name(2S)-1-[2-(diethylamino)ethyl]-2-(3-ethoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCCOc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(CC)CC)c1
InChIInChI=1S/C23H28N2O4S/c1-4-24(5-2)12-13-25-20(16-9-7-10-17(15-16)29-6-3)19(22(27)23(25)28)21(26)18-11-8-14-30-18/h7-11,14-15,20,27H,4-6,12-13H2,1-3H3/t20-/m0/s1
InChIKeyHKOMCGDBEYSPIZ-FQEVSTJZSA-N
XLogP4.07
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-[2-(diethylamino)ethyl]-4-hydroxy-2-(3-propoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 28799556
(2R)-1-[2-(dimethylamino)ethyl]-2-(3-ethoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 1084878
1-[2-(diethylamino)ethyl]-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3371244
(2R)-1-[3-(dimethylamino)propyl]-2-(3-ethoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 6549550
(2S)-2-(3-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 7381816
1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-propoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3720289
(2S)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-propoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 6996195
1-[2-(diethylamino)ethyl]-4-hydroxy-2-(3-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 2926224
1-[2-(diethylamino)ethyl]-2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3380825
(2R)-2-(3-ethoxyphenyl)-4-hydroxy-1-(2-morpholin-4-ylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 1084880
1-[2-(diethylamino)ethyl]-4-hydroxy-2-pyridin-4-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 2926234
(2R)-1-[2-(diethylamino)ethyl]-4-hydroxy-2-(4-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 28765769

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(diethylamino)ethyl]-2-(3-ethoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of (2S)-1-[2-(diethylamino)ethyl]-2-(3-ethoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 6553032) is (2S)-1-[2-(diethylamino)ethyl]-2-(3-ethoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-1-[2-(diethylamino)ethyl]-2-(3-ethoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for (2S)-1-[2-(diethylamino)ethyl]-2-(3-ethoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is CCOc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(CC)CC)c1.
What is the InChIKey of (2S)-1-[2-(diethylamino)ethyl]-2-(3-ethoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is HKOMCGDBEYSPIZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-4-24(5-2)12-13-25-20(16-9-7-10-17(15-16)29-6-3)19(22(27)23(25)28)21(26)18-11-8-14-30-18/h7-11,14-15,20,27H,4-6,12-13H2,1-3H3/t20-/m0/s1.
What are the key properties of (2S)-1-[2-(diethylamino)ethyl]-2-(3-ethoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
(2S)-1-[2-(diethylamino)ethyl]-2-(3-ethoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 428.55 g/mol, XLogP of 4.07, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(diethylamino)ethyl]-2-(3-ethoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 6553032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).