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

C18H20N3O3S+ — CID 6979404

IUPAC2-[(2S)-4-hydroxy-5-oxo-2-pyridin-4-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium
SMILESC[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccncc1
InChIInChI=1S/C18H19N3O3S/c1-20(2)9-10-21-15(12-5-7-19-8-6-12)14(17(23)18(21)24)16(22)13-4-3-11-25-13/h3-8,11,15,23H,9-10H2,1-2H3/p+1/t15-/m0/s1
InChIKeyHQPHMPDOVJJLHU-HNNXBMFYSA-O
MW358.44 g/mol
LogP0.87
Rot. Bonds6

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

2-[(2S)-4-hydroxy-5-oxo-2-pyridin-4-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium (PubChem CID 6979404) has the molecular formula C18H20N3O3S+ and a molecular weight of 358.44 g/mol. Its IUPAC name is 2-[(2S)-4-hydroxy-5-oxo-2-pyridin-4-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(2S)-4-hydroxy-5-oxo-2-pyridin-4-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium
PubChem CID6979404
Molecular FormulaC18H20N3O3S+
Molecular Weight358.44 g/mol
Exact Mass358.12
IUPAC Name2-[(2S)-4-hydroxy-5-oxo-2-pyridin-4-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium
SMILESC[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccncc1
InChIInChI=1S/C18H19N3O3S/c1-20(2)9-10-21-15(12-5-7-19-8-6-12)14(17(23)18(21)24)16(22)13-4-3-11-25-13/h3-8,11,15,23H,9-10H2,1-2H3/p+1/t15-/m0/s1
InChIKeyHQPHMPDOVJJLHU-HNNXBMFYSA-O
XLogP0.87
TPSA74.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(2S)-4-hydroxy-5-oxo-2-pyridin-4-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium with MolForge

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Related Compounds

diethyl-[2-[(2R)-4-hydroxy-5-oxo-2-pyridin-4-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl]azanium
CID 7381807
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-[2-(diethylamino)ethyl]-4-hydroxy-2-pyridin-4-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 2926234
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
2-[3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-4-yl-2H-pyrrol-1-yl]ethyl-dimethylazanium
CID 4242982
2-[(2S)-4-hydroxy-5-oxo-2-(3-phenylmethoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium
CID 9498379
2-[(2S)-2-(4-chlorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-diethylazanium
CID 6989186
2-[(2R)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-5-oxo-2-pyridin-4-yl-2H-pyrrol-1-yl]ethyl-dimethylazanium
CID 7182748
4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-pyridin-4-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108594105
2-(4-fluorophenyl)-4-hydroxy-1-(2-methoxyethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 2919070

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-hydroxy-5-oxo-2-pyridin-4-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium?
The IUPAC name of 2-[(2S)-4-hydroxy-5-oxo-2-pyridin-4-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium (CID 6979404) is 2-[(2S)-4-hydroxy-5-oxo-2-pyridin-4-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(2S)-4-hydroxy-5-oxo-2-pyridin-4-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium?
The canonical SMILES for 2-[(2S)-4-hydroxy-5-oxo-2-pyridin-4-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium is C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccncc1.
What is the InChIKey of 2-[(2S)-4-hydroxy-5-oxo-2-pyridin-4-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium?
The InChIKey is HQPHMPDOVJJLHU-HNNXBMFYSA-O. The full InChI is InChI=1S/C18H19N3O3S/c1-20(2)9-10-21-15(12-5-7-19-8-6-12)14(17(23)18(21)24)16(22)13-4-3-11-25-13/h3-8,11,15,23H,9-10H2,1-2H3/p+1/t15-/m0/s1.
What are the key properties of 2-[(2S)-4-hydroxy-5-oxo-2-pyridin-4-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium?
2-[(2S)-4-hydroxy-5-oxo-2-pyridin-4-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium has a molecular weight of 358.44 g/mol, XLogP of 0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-hydroxy-5-oxo-2-pyridin-4-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium is sourced from PubChem (CID 6979404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).