(2S)-2-(4-butoxyphenyl)-4-hydroxy-1-[[(2R)-oxolan-2-yl]methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

C24H27NO5S — CID 34311503

IUPAC(2S)-2-(4-butoxyphenyl)-4-hydroxy-1-[[(2R)-oxolan-2-yl]methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCCCCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1
InChIInChI=1S/C24H27NO5S/c1-2-3-12-29-17-10-8-16(9-11-17)21-20(22(26)19-7-5-14-31-19)23(27)24(28)25(21)15-18-6-4-13-30-18/h5,7-11,14,18,21,27H,2-4,6,12-13,15H2,1H3/t18-,21+/m1/s1
InChIKeyPWPACRRTRPKNOR-NQIIRXRSSA-N
MW441.55 g/mol
LogP4.68
Rot. Bonds9

About (2S)-2-(4-butoxyphenyl)-4-hydroxy-1-[[(2R)-oxolan-2-yl]methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

(2S)-2-(4-butoxyphenyl)-4-hydroxy-1-[[(2R)-oxolan-2-yl]methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 34311503) has the molecular formula C24H27NO5S and a molecular weight of 441.55 g/mol. Its IUPAC name is (2S)-2-(4-butoxyphenyl)-4-hydroxy-1-[[(2R)-oxolan-2-yl]methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-2-(4-butoxyphenyl)-4-hydroxy-1-[[(2R)-oxolan-2-yl]methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
PubChem CID34311503
Molecular FormulaC24H27NO5S
Molecular Weight441.55 g/mol
Exact Mass441.16
IUPAC Name(2S)-2-(4-butoxyphenyl)-4-hydroxy-1-[[(2R)-oxolan-2-yl]methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCCCCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1
InChIInChI=1S/C24H27NO5S/c1-2-3-12-29-17-10-8-16(9-11-17)21-20(22(26)19-7-5-14-31-19)23(27)24(28)25(21)15-18-6-4-13-30-18/h5,7-11,14,18,21,27H,2-4,6,12-13,15H2,1H3/t18-,21+/m1/s1
InChIKeyPWPACRRTRPKNOR-NQIIRXRSSA-N
XLogP4.68
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(2S)-4-hydroxy-5-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-2-yl]benzoate
CID 40928412
(2S)-2-(4-tert-butylphenyl)-4-hydroxy-1-[[(2R)-oxolan-2-yl]methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 7008892
(2R)-4-hydroxy-1-[[(2R)-oxolan-2-yl]methyl]-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 980850
(2S)-2-(1,3-benzodioxol-5-yl)-4-hydroxy-1-[[(2R)-oxolan-2-yl]methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 97037732
2-(4-ethoxyphenyl)-4-hydroxy-1-pentyl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108635790
2-(2,5-dimethoxyphenyl)-4-hydroxy-1-(oxolan-2-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3894246
2-(4-ethoxyphenyl)-1-(3-ethoxypropyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 46949380
(2R)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-propoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 7472674
(2S)-1-[3-(diethylamino)propyl]-4-hydroxy-2-(4-propoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 9498540
2-(4-ethoxyphenyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 102565230
(2R)-4-hydroxy-1-(5-methyl-1,2-oxazol-3-yl)-2-(4-propoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 40859823
(2R)-3-acetyl-4-hydroxy-2-(4-hydroxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one
CID 847486

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-butoxyphenyl)-4-hydroxy-1-[[(2R)-oxolan-2-yl]methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of (2S)-2-(4-butoxyphenyl)-4-hydroxy-1-[[(2R)-oxolan-2-yl]methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 34311503) is (2S)-2-(4-butoxyphenyl)-4-hydroxy-1-[[(2R)-oxolan-2-yl]methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-2-(4-butoxyphenyl)-4-hydroxy-1-[[(2R)-oxolan-2-yl]methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for (2S)-2-(4-butoxyphenyl)-4-hydroxy-1-[[(2R)-oxolan-2-yl]methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is CCCCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1.
What is the InChIKey of (2S)-2-(4-butoxyphenyl)-4-hydroxy-1-[[(2R)-oxolan-2-yl]methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is PWPACRRTRPKNOR-NQIIRXRSSA-N. The full InChI is InChI=1S/C24H27NO5S/c1-2-3-12-29-17-10-8-16(9-11-17)21-20(22(26)19-7-5-14-31-19)23(27)24(28)25(21)15-18-6-4-13-30-18/h5,7-11,14,18,21,27H,2-4,6,12-13,15H2,1H3/t18-,21+/m1/s1.
What are the key properties of (2S)-2-(4-butoxyphenyl)-4-hydroxy-1-[[(2R)-oxolan-2-yl]methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
(2S)-2-(4-butoxyphenyl)-4-hydroxy-1-[[(2R)-oxolan-2-yl]methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 441.55 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-butoxyphenyl)-4-hydroxy-1-[[(2R)-oxolan-2-yl]methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 34311503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).