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

C19H23N2O4S+ — CID 6980672

IUPAC3-[(2S)-4-hydroxy-2-(5-methylfuran-2-yl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]propyl-dimethylazanium
SMILESCc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCC[NH+](C)C)o1
InChIInChI=1S/C19H22N2O4S/c1-12-7-8-13(25-12)16-15(17(22)14-6-4-11-26-14)18(23)19(24)21(16)10-5-9-20(2)3/h4,6-8,11,16,23H,5,9-10H2,1-3H3/p+1/t16-/m1/s1
InChIKeyFOGUQZQLBQZDJE-MRXNPFEDSA-O
MW375.47 g/mol
LogP1.76
Rot. Bonds7

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

3-[(2S)-4-hydroxy-2-(5-methylfuran-2-yl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]propyl-dimethylazanium (PubChem CID 6980672) has the molecular formula C19H23N2O4S+ and a molecular weight of 375.47 g/mol. Its IUPAC name is 3-[(2S)-4-hydroxy-2-(5-methylfuran-2-yl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[(2S)-4-hydroxy-2-(5-methylfuran-2-yl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]propyl-dimethylazanium
PubChem CID6980672
Molecular FormulaC19H23N2O4S+
Molecular Weight375.47 g/mol
Exact Mass375.14
IUPAC Name3-[(2S)-4-hydroxy-2-(5-methylfuran-2-yl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]propyl-dimethylazanium
SMILESCc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCC[NH+](C)C)o1
InChIInChI=1S/C19H22N2O4S/c1-12-7-8-13(25-12)16-15(17(22)14-6-4-11-26-14)18(23)19(24)21(16)10-5-9-20(2)3/h4,6-8,11,16,23H,5,9-10H2,1-3H3/p+1/t16-/m1/s1
InChIKeyFOGUQZQLBQZDJE-MRXNPFEDSA-O
XLogP1.76
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-hydroxy-1-(3-methoxypropyl)-2-(5-methylfuran-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108660273
(2R)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-(5-methylfuran-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 1330667
(2S)-4-hydroxy-2-(5-methylfuran-2-yl)-1-(3-morpholin-4-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 1333033
1-[2-(diethylamino)ethyl]-4-hydroxy-2-(5-methylfuran-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 2926212
3-[(2S)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]propyl-dimethylazanium
CID 7349033
2-[2-(furan-2-yl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium
CID 5081639
3-[2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]propyl-dimethylazanium
CID 4756433
2-[(2S)-4-hydroxy-5-oxo-2-pyridin-4-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium
CID 6979404
2-[(2S)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium
CID 7106767
2-[(2S)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium
CID 6988739
1-[3-(dimethylamino)propyl]-2-(furan-2-yl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 2910001
4-hydroxy-2-(5-methylfuran-2-yl)-1-(3-methylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108658214

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-4-hydroxy-2-(5-methylfuran-2-yl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]propyl-dimethylazanium?
The IUPAC name of 3-[(2S)-4-hydroxy-2-(5-methylfuran-2-yl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]propyl-dimethylazanium (CID 6980672) is 3-[(2S)-4-hydroxy-2-(5-methylfuran-2-yl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]propyl-dimethylazanium.
What is the SMILES notation for 3-[(2S)-4-hydroxy-2-(5-methylfuran-2-yl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]propyl-dimethylazanium?
The canonical SMILES for 3-[(2S)-4-hydroxy-2-(5-methylfuran-2-yl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]propyl-dimethylazanium is Cc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCC[NH+](C)C)o1.
What is the InChIKey of 3-[(2S)-4-hydroxy-2-(5-methylfuran-2-yl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]propyl-dimethylazanium?
The InChIKey is FOGUQZQLBQZDJE-MRXNPFEDSA-O. The full InChI is InChI=1S/C19H22N2O4S/c1-12-7-8-13(25-12)16-15(17(22)14-6-4-11-26-14)18(23)19(24)21(16)10-5-9-20(2)3/h4,6-8,11,16,23H,5,9-10H2,1-3H3/p+1/t16-/m1/s1.
What are the key properties of 3-[(2S)-4-hydroxy-2-(5-methylfuran-2-yl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]propyl-dimethylazanium?
3-[(2S)-4-hydroxy-2-(5-methylfuran-2-yl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]propyl-dimethylazanium has a molecular weight of 375.47 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-4-hydroxy-2-(5-methylfuran-2-yl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]propyl-dimethylazanium is sourced from PubChem (CID 6980672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).