3-[2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]propyl-dimethylazanium

C22H27N2O5S+ — CID 4756433

IUPAC3-[2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]propyl-dimethylazanium
SMILESCOc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CCC[NH+](C)C)c(OC)c1
InChIInChI=1S/C22H26N2O5S/c1-23(2)10-6-11-24-19(15-9-8-14(28-3)13-16(15)29-4)18(21(26)22(24)27)20(25)17-7-5-12-30-17/h5,7-9,12-13,19,26H,6,10-11H2,1-4H3/p+1
InChIKeyPVPXCXFPNOKGRN-UHFFFAOYSA-O
MW431.53 g/mol
LogP1.88
Rot. Bonds9

About 3-[2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]propyl-dimethylazanium

3-[2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]propyl-dimethylazanium (PubChem CID 4756433) has the molecular formula C22H27N2O5S+ and a molecular weight of 431.53 g/mol. Its IUPAC name is 3-[2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]propyl-dimethylazanium
PubChem CID4756433
Molecular FormulaC22H27N2O5S+
Molecular Weight431.53 g/mol
Exact Mass431.16
IUPAC Name3-[2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]propyl-dimethylazanium
SMILESCOc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CCC[NH+](C)C)c(OC)c1
InChIInChI=1S/C22H26N2O5S/c1-23(2)10-6-11-24-19(15-9-8-14(28-3)13-16(15)29-4)18(21(26)22(24)27)20(25)17-7-5-12-30-17/h5,7-9,12-13,19,26H,6,10-11H2,1-4H3/p+1
InChIKeyPVPXCXFPNOKGRN-UHFFFAOYSA-O
XLogP1.88
TPSA80.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-(2,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 1155360
2-(2,4-dimethoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one;methane
CID 160543643
2-[(2S)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium
CID 7106767
1-butyl-4-hydroxy-2-(3-methoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 44857938
3-[(2S)-4-hydroxy-2-(5-methylfuran-2-yl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]propyl-dimethylazanium
CID 6980672
2-(2,5-dimethoxyphenyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 4977983
3-[(2S)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]propyl-dimethylazanium
CID 7349033
(2S)-4-hydroxy-2-(4-methoxyphenyl)-1-(3-methoxypropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 7008321
3-[(2S)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium
CID 7106199
(2S)-3-acetyl-1-butyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 7008302
2-(2,5-dimethoxyphenyl)-1-(furan-2-ylmethyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 4633721
1-butyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 44857931

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]propyl-dimethylazanium?
The IUPAC name of 3-[2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]propyl-dimethylazanium (CID 4756433) is 3-[2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]propyl-dimethylazanium.
What is the SMILES notation for 3-[2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]propyl-dimethylazanium?
The canonical SMILES for 3-[2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]propyl-dimethylazanium is COc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CCC[NH+](C)C)c(OC)c1.
What is the InChIKey of 3-[2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]propyl-dimethylazanium?
The InChIKey is PVPXCXFPNOKGRN-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H26N2O5S/c1-23(2)10-6-11-24-19(15-9-8-14(28-3)13-16(15)29-4)18(21(26)22(24)27)20(25)17-7-5-12-30-17/h5,7-9,12-13,19,26H,6,10-11H2,1-4H3/p+1.
What are the key properties of 3-[2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]propyl-dimethylazanium?
3-[2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]propyl-dimethylazanium has a molecular weight of 431.53 g/mol, XLogP of 1.88, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]propyl-dimethylazanium is sourced from PubChem (CID 4756433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).