1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-carbonyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one

C23H21NO6S — CID 656027

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-carbonyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
SMILESCOc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccco3)C2c2cccs2)cc1OC
InChIInChI=1S/C23H21NO6S/c1-28-15-8-7-14(13-17(15)29-2)9-10-24-20(18-6-4-12-31-18)19(22(26)23(24)27)21(25)16-5-3-11-30-16/h3-8,11-13,20,26H,9-10H2,1-2H3
InChIKeyLCMCPUUPCCIYQY-UHFFFAOYSA-N
MW439.49 g/mol
LogP4.18
Rot. Bonds8

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-carbonyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-carbonyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one (PubChem CID 656027) has the molecular formula C23H21NO6S and a molecular weight of 439.49 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-carbonyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-carbonyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
PubChem CID656027
Molecular FormulaC23H21NO6S
Molecular Weight439.49 g/mol
Exact Mass439.11
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-carbonyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
SMILESCOc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccco3)C2c2cccs2)cc1OC
InChIInChI=1S/C23H21NO6S/c1-28-15-8-7-14(13-17(15)29-2)9-10-24-20(18-6-4-12-31-18)19(22(26)23(24)27)21(25)16-5-3-11-30-16/h3-8,11-13,20,26H,9-10H2,1-2H3
InChIKeyLCMCPUUPCCIYQY-UHFFFAOYSA-N
XLogP4.18
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(3,4-Dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone
CID 4678785
[5-(3,4-Dimethoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone
CID 3785596
1-(2-Furylmethyl)-3-HO-5-PH-4-(2-thienylcarbonyl)-1,5-dihydro-2H-pyrrol-2-one
CID 2934282
5-(3,4-dimethoxyphenyl)-4-(furan-2-carbonyl)-3-hydroxy-1-(2-phenylethyl)-2,5-dihydro-1H-pyrrol-2-one
CID 652107
3-Hydroxy-4-[(7-methoxybenzo[d]furan-2-yl)carbonyl]-1-(2-morpholin-4-ylethyl)-5-(2-thienyl)-3-pyrrolin-2-one
CID 664760
5-(2,3-dimethoxyphenyl)-1-(2-(dimethylamino)ethyl)-3-hydroxy-4-(thiophene-2-carbonyl)-1H-pyrrol-2(5H)-one
CID 2917409
1-(Furan-2-ylmethyl)-3-hydroxy-4-(thiophene-2-carbonyl)-5-(3,4,5-trimethoxyphenyl)-1H-pyrrol-2(5H)-one
CID 2934026
5-(3-Ethoxy-4-hydroxy-phenyl)-4-(furan-2-carbonyl)-3-hydroxy-1-(tetrahydro-furan-2-ylmethyl)-1,5-dihydro-pyrrol-2-one
CID 3152559
2-(3,4-dimethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-2H-pyrrol-5-one
CID 3813203
2-(3,4-dimethoxyphenyl)-1-(furan-2-ylmethyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 4231843
5-(2,3-dimethoxyphenyl)-3-hydroxy-1-(2-morpholinoethyl)-4-(thiophene-2-carbonyl)-1H-pyrrol-2(5H)-one
CID 2917500
3-hydroxy-5-[4-(isopentyloxy)-3-methoxyphenyl]-1-[2-(4-morpholinyl)ethyl]-4-(2-thienylcarbonyl)-1,5-dihydro-2H-pyrrol-2-one
CID 3378869

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-carbonyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-carbonyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one (CID 656027) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-carbonyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-carbonyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-carbonyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one is COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccco3)C2c2cccs2)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-carbonyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one?
The InChIKey is LCMCPUUPCCIYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO6S/c1-28-15-8-7-14(13-17(15)29-2)9-10-24-20(18-6-4-12-31-18)19(22(26)23(24)27)21(25)16-5-3-11-30-16/h3-8,11-13,20,26H,9-10H2,1-2H3.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-carbonyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one?
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-carbonyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one has a molecular weight of 439.49 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-carbonyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one is sourced from PubChem (CID 656027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).