(2R)-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

C24H29N2O6S+ — CID 6971534

IUPAC(2R)-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1OC
InChIInChI=1S/C24H28N2O6S/c1-30-17-7-6-16(15-18(17)31-2)21-20(22(27)19-5-3-14-33-19)23(28)24(29)26(21)9-4-8-25-10-12-32-13-11-25/h3,5-7,14-15,21,28H,4,8-13H2,1-2H3/p+1/t21-/m1/s1
InChIKeyCEDPHFKAKFLFSI-OAQYLSRUSA-O
MW473.57 g/mol
LogP1.65
Rot. Bonds9

About (2R)-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

(2R)-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 6971534) has the molecular formula C24H29N2O6S+ and a molecular weight of 473.57 g/mol. Its IUPAC name is (2R)-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2R)-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
PubChem CID6971534
Molecular FormulaC24H29N2O6S+
Molecular Weight473.57 g/mol
Exact Mass473.17
IUPAC Name(2R)-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1OC
InChIInChI=1S/C24H28N2O6S/c1-30-17-7-6-16(15-18(17)31-2)21-20(22(27)19-5-3-14-33-19)23(28)24(29)26(21)9-4-8-25-10-12-32-13-11-25/h3,5-7,14-15,21,28H,4,8-13H2,1-2H3/p+1/t21-/m1/s1
InChIKeyCEDPHFKAKFLFSI-OAQYLSRUSA-O
XLogP1.65
TPSA89.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-chlorophenyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 4756242
1-butyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 44857931
4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2-(4-propan-2-ylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 4751460
(2S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 1384857
(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
(2S)-4-hydroxy-2-(3-methoxy-4-propoxyphenyl)-1-(3-morpholin-4-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 28798218
2-(3-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate
CID 4238254
(2S)-2-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 1281446
2-(4-fluorophenyl)-4-hydroxy-1-(2-morpholin-4-ium-4-ylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 4756590
(2S)-2-(3,4-dimethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(2-morpholin-4-ium-4-ylethyl)-2H-pyrrol-5-one
CID 6980522
(2R)-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 41065239

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of (2R)-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 6971534) is (2R)-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for (2R)-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for (2R)-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is COc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1OC.
What is the InChIKey of (2R)-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is CEDPHFKAKFLFSI-OAQYLSRUSA-O. The full InChI is InChI=1S/C24H28N2O6S/c1-30-17-7-6-16(15-18(17)31-2)21-20(22(27)19-5-3-14-33-19)23(28)24(29)26(21)9-4-8-25-10-12-32-13-11-25/h3,5-7,14-15,21,28H,4,8-13H2,1-2H3/p+1/t21-/m1/s1.
What are the key properties of (2R)-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
(2R)-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 473.57 g/mol, XLogP of 1.65, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 6971534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).