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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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).