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

C26H27N2O4S+ — CID 9498379

IUPAC2-[(2S)-4-hydroxy-5-oxo-2-(3-phenylmethoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium
SMILESC[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C26H26N2O4S/c1-27(2)13-14-28-23(22(25(30)26(28)31)24(29)21-12-7-15-33-21)19-10-6-11-20(16-19)32-17-18-8-4-3-5-9-18/h3-12,15-16,23,30H,13-14,17H2,1-2H3/p+1/t23-/m0/s1
InChIKeyVBGDQQKLOMEUPQ-QHCPKHFHSA-O
MW463.58 g/mol
LogP3.05
Rot. Bonds9

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

2-[(2S)-4-hydroxy-5-oxo-2-(3-phenylmethoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium (PubChem CID 9498379) has the molecular formula C26H27N2O4S+ and a molecular weight of 463.58 g/mol. Its IUPAC name is 2-[(2S)-4-hydroxy-5-oxo-2-(3-phenylmethoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(2S)-4-hydroxy-5-oxo-2-(3-phenylmethoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium
PubChem CID9498379
Molecular FormulaC26H27N2O4S+
Molecular Weight463.58 g/mol
Exact Mass463.17
IUPAC Name2-[(2S)-4-hydroxy-5-oxo-2-(3-phenylmethoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium
SMILESC[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C26H26N2O4S/c1-27(2)13-14-28-23(22(25(30)26(28)31)24(29)21-12-7-15-33-21)19-10-6-11-20(16-19)32-17-18-8-4-3-5-9-18/h3-12,15-16,23,30H,13-14,17H2,1-2H3/p+1/t23-/m0/s1
InChIKeyVBGDQQKLOMEUPQ-QHCPKHFHSA-O
XLogP3.05
TPSA71.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-hydroxy-1-(2-phenylethyl)-2-(3-phenylmethoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3368340
1-benzyl-4-hydroxy-2-(3-phenylmethoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3368444
(2S)-4-hydroxy-2-(3-phenylmethoxyphenyl)-1-(pyridin-4-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 40616279
2-[3-[(4-fluorophenyl)methoxy]phenyl]-4-hydroxy-1-(2-methoxyethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108703313
(2S)-4-hydroxy-2-(3-phenylmethoxyphenyl)-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 27304290
4-hydroxy-1-(2-phenylethyl)-2-(3-propoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3255191
2-[(2S)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium
CID 7106767
2-[(2S)-4-hydroxy-5-oxo-2-pyridin-4-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium
CID 6979404
(2R)-1-benzyl-4-hydroxy-2-(4-phenylmethoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 1281508
2-[(2S)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium
CID 6988739
1-[2-(dimethylazaniumyl)ethyl]-5-oxo-2-(3-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate
CID 5027049
(2R)-1-[2-(diethylamino)ethyl]-4-hydroxy-2-(4-phenylmethoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 27303930

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-hydroxy-5-oxo-2-(3-phenylmethoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium?
The IUPAC name of 2-[(2S)-4-hydroxy-5-oxo-2-(3-phenylmethoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium (CID 9498379) is 2-[(2S)-4-hydroxy-5-oxo-2-(3-phenylmethoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(2S)-4-hydroxy-5-oxo-2-(3-phenylmethoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium?
The canonical SMILES for 2-[(2S)-4-hydroxy-5-oxo-2-(3-phenylmethoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium is C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1cccc(OCc2ccccc2)c1.
What is the InChIKey of 2-[(2S)-4-hydroxy-5-oxo-2-(3-phenylmethoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium?
The InChIKey is VBGDQQKLOMEUPQ-QHCPKHFHSA-O. The full InChI is InChI=1S/C26H26N2O4S/c1-27(2)13-14-28-23(22(25(30)26(28)31)24(29)21-12-7-15-33-21)19-10-6-11-20(16-19)32-17-18-8-4-3-5-9-18/h3-12,15-16,23,30H,13-14,17H2,1-2H3/p+1/t23-/m0/s1.
What are the key properties of 2-[(2S)-4-hydroxy-5-oxo-2-(3-phenylmethoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium?
2-[(2S)-4-hydroxy-5-oxo-2-(3-phenylmethoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium has a molecular weight of 463.58 g/mol, XLogP of 3.05, 9 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-(3-phenylmethoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium is sourced from PubChem (CID 9498379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).