(2R)-2-(4-butoxy-3-ethoxyphenyl)-1-(furan-2-ylmethyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

C26H27NO6S — CID 9498343

IUPAC(2R)-2-(4-butoxy-3-ethoxyphenyl)-1-(furan-2-ylmethyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCCCCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2ccco2)cc1OCC
InChIInChI=1S/C26H27NO6S/c1-3-5-12-33-19-11-10-17(15-20(19)31-4-2)23-22(24(28)21-9-7-14-34-21)25(29)26(30)27(23)16-18-8-6-13-32-18/h6-11,13-15,23,29H,3-5,12,16H2,1-2H3/t23-/m1/s1
InChIKeyKCBMUNNTQFGYET-HSZRJFAPSA-N
MW481.57 g/mol
LogP5.70
Rot. Bonds11

About (2R)-2-(4-butoxy-3-ethoxyphenyl)-1-(furan-2-ylmethyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

(2R)-2-(4-butoxy-3-ethoxyphenyl)-1-(furan-2-ylmethyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 9498343) has the molecular formula C26H27NO6S and a molecular weight of 481.57 g/mol. Its IUPAC name is (2R)-2-(4-butoxy-3-ethoxyphenyl)-1-(furan-2-ylmethyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2R)-2-(4-butoxy-3-ethoxyphenyl)-1-(furan-2-ylmethyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
PubChem CID9498343
Molecular FormulaC26H27NO6S
Molecular Weight481.57 g/mol
Exact Mass481.16
IUPAC Name(2R)-2-(4-butoxy-3-ethoxyphenyl)-1-(furan-2-ylmethyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCCCCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2ccco2)cc1OCC
InChIInChI=1S/C26H27NO6S/c1-3-5-12-33-19-11-10-17(15-20(19)31-4-2)23-22(24(28)21-9-7-14-34-21)25(29)26(30)27(23)16-18-8-6-13-32-18/h6-11,13-15,23,29H,3-5,12,16H2,1-2H3/t23-/m1/s1
InChIKeyKCBMUNNTQFGYET-HSZRJFAPSA-N
XLogP5.70
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.57
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethoxy-3-methoxyphenyl)-1-(furan-2-ylmethyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 4633249
2-(4-butoxy-3-ethoxyphenyl)-3-(furan-2-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2H-pyrrol-5-one
CID 3399582
2-(3-ethoxy-4-propoxyphenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3374589
2-(4-butoxy-3-ethoxyphenyl)-1-(furan-2-ylmethyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6190193
2-(3,4-diethoxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3372731
(2R)-2-(4-butoxy-3-methoxyphenyl)-3-(furan-2-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2H-pyrrol-5-one
CID 27308311
1-[2-(diethylamino)ethyl]-2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3380825
1-[3-(dimethylamino)propyl]-2-(3-ethoxy-4-propoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3373740
2-(4-butoxy-3-ethoxyphenyl)-4-hydroxy-1-(1,3-thiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3379279
2-(4-butoxy-3-ethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one
CID 3399583
2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3380921
2-(3-ethoxy-4-prop-2-enoxyphenyl)-3-(furan-2-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2H-pyrrol-5-one
CID 3396728

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-butoxy-3-ethoxyphenyl)-1-(furan-2-ylmethyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of (2R)-2-(4-butoxy-3-ethoxyphenyl)-1-(furan-2-ylmethyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 9498343) is (2R)-2-(4-butoxy-3-ethoxyphenyl)-1-(furan-2-ylmethyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for (2R)-2-(4-butoxy-3-ethoxyphenyl)-1-(furan-2-ylmethyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for (2R)-2-(4-butoxy-3-ethoxyphenyl)-1-(furan-2-ylmethyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is CCCCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2ccco2)cc1OCC.
What is the InChIKey of (2R)-2-(4-butoxy-3-ethoxyphenyl)-1-(furan-2-ylmethyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is KCBMUNNTQFGYET-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H27NO6S/c1-3-5-12-33-19-11-10-17(15-20(19)31-4-2)23-22(24(28)21-9-7-14-34-21)25(29)26(30)27(23)16-18-8-6-13-32-18/h6-11,13-15,23,29H,3-5,12,16H2,1-2H3/t23-/m1/s1.
What are the key properties of (2R)-2-(4-butoxy-3-ethoxyphenyl)-1-(furan-2-ylmethyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
(2R)-2-(4-butoxy-3-ethoxyphenyl)-1-(furan-2-ylmethyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 481.57 g/mol, XLogP of 5.70, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-butoxy-3-ethoxyphenyl)-1-(furan-2-ylmethyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 9498343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).