1-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

C24H19NO7S — CID 108700830

IUPAC1-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCOc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2c2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C24H19NO7S/c1-29-15-7-5-13(10-17(15)30-2)21-20(22(26)19-4-3-9-33-19)23(27)24(28)25(21)14-6-8-16-18(11-14)32-12-31-16/h3-11,21,27H,12H2,1-2H3
InChIKeyZETUROLUXINQCO-UHFFFAOYSA-N
MW465.48 g/mol
LogP4.28
Rot. Bonds6

About 1-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

1-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 108700830) has the molecular formula C24H19NO7S and a molecular weight of 465.48 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
PubChem CID108700830
Molecular FormulaC24H19NO7S
Molecular Weight465.48 g/mol
Exact Mass465.09
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCOc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2c2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C24H19NO7S/c1-29-15-7-5-13(10-17(15)30-2)21-20(22(26)19-4-3-9-33-19)23(27)24(28)25(21)14-6-8-16-18(11-14)32-12-31-16/h3-11,21,27H,12H2,1-2H3
InChIKeyZETUROLUXINQCO-UHFFFAOYSA-N
XLogP4.28
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(3,4-dimethoxyphenyl)-1-(3-ethoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108700482
2-(3-ethoxy-4-methoxyphenyl)-1-(4-ethylphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108703748
(2S)-1-(3-chloro-4-methoxyphenyl)-4-hydroxy-2-(4-methoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 34360217
(2S)-1-(3-chloro-4-methoxyphenyl)-4-hydroxy-2-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 34360227
(2R)-1-(3-chloro-4-methoxyphenyl)-4-hydroxy-2-phenyl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 34360202
(2S)-2-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 1281446
1-butyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 44857931
(2R)-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 41065239
1-(1,3-benzodioxol-5-yl)-2-(4-tert-butylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 108717711
2-(1,3-benzodioxol-5-yl)-4-hydroxy-1-(2-pyrrolidin-1-ylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 91973117
1-(3,5-dimethoxyphenyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108705488
(2R)-3-(cyclopropanecarbonyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 52522625

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 108700830) is 1-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is COc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2c2ccc3c(c2)OCO3)cc1OC.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is ZETUROLUXINQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO7S/c1-29-15-7-5-13(10-17(15)30-2)21-20(22(26)19-4-3-9-33-19)23(27)24(28)25(21)14-6-8-16-18(11-14)32-12-31-16/h3-11,21,27H,12H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
1-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 465.48 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108700830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).