(2S)-2-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

C21H24N2O5S — CID 1281446

IUPAC(2S)-2-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(C)C)cc1OC
InChIInChI=1S/C21H24N2O5S/c1-22(2)9-10-23-18(13-7-8-14(27-3)15(12-13)28-4)17(20(25)21(23)26)19(24)16-6-5-11-29-16/h5-8,11-12,18,25H,9-10H2,1-4H3/t18-/m0/s1
InChIKeyHYICJRKVYQOCJX-SFHVURJKSA-N
MW416.50 g/mol
LogP2.91
Rot. Bonds8

About (2S)-2-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

(2S)-2-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 1281446) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is (2S)-2-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-2-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
PubChem CID1281446
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name(2S)-2-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(C)C)cc1OC
InChIInChI=1S/C21H24N2O5S/c1-22(2)9-10-23-18(13-7-8-14(27-3)15(12-13)28-4)17(20(25)21(23)26)19(24)16-6-5-11-29-16/h5-8,11-12,18,25H,9-10H2,1-4H3/t18-/m0/s1
InChIKeyHYICJRKVYQOCJX-SFHVURJKSA-N
XLogP2.91
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-(dimethylamino)ethyl]-4-hydroxy-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 4512545
(2R)-1-[3-(dimethylamino)propyl]-2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 28768171
1-butyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 44857931
(2R)-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 41065239
2-(3-chloro-4-hydroxyphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108597124
(2S)-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 124605777
2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108690089
(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-3-(thiophene-2-carbonyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 2918309
1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-(4-hydroxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 4141020
1-[3-(dimethylamino)propyl]-2-(3-ethoxy-4-propoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3373740
(2S)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-propoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 6996195

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of (2S)-2-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 1281446) is (2S)-2-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-2-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for (2S)-2-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(C)C)cc1OC.
What is the InChIKey of (2S)-2-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is HYICJRKVYQOCJX-SFHVURJKSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-22(2)9-10-23-18(13-7-8-14(27-3)15(12-13)28-4)17(20(25)21(23)26)19(24)16-6-5-11-29-16/h5-8,11-12,18,25H,9-10H2,1-4H3/t18-/m0/s1.
What are the key properties of (2S)-2-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
(2S)-2-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 416.50 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 1281446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).