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

C22H22N2O5S — CID 91973117

IUPAC2-(1,3-benzodioxol-5-yl)-4-hydroxy-1-(2-pyrrolidin-1-ylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESO=C(C1=C(O)C(=O)N(CCN2CCCC2)C1c1ccc2c(c1)OCO2)c1cccs1
InChIInChI=1S/C22H22N2O5S/c25-20(17-4-3-11-30-17)18-19(14-5-6-15-16(12-14)29-13-28-15)24(22(27)21(18)26)10-9-23-7-1-2-8-23/h3-6,11-12,19,26H,1-2,7-10,13H2
InChIKeyMQTSAPCODGMLII-UHFFFAOYSA-N
MW426.49 g/mol
LogP3.15
Rot. Bonds6

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

2-(1,3-benzodioxol-5-yl)-4-hydroxy-1-(2-pyrrolidin-1-ylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 91973117) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-4-hydroxy-1-(2-pyrrolidin-1-ylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-4-hydroxy-1-(2-pyrrolidin-1-ylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
PubChem CID91973117
Molecular FormulaC22H22N2O5S
Molecular Weight426.49 g/mol
Exact Mass426.12
IUPAC Name2-(1,3-benzodioxol-5-yl)-4-hydroxy-1-(2-pyrrolidin-1-ylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESO=C(C1=C(O)C(=O)N(CCN2CCCC2)C1c1ccc2c(c1)OCO2)c1cccs1
InChIInChI=1S/C22H22N2O5S/c25-20(17-4-3-11-30-17)18-19(14-5-6-15-16(12-14)29-13-28-15)24(22(27)21(18)26)10-9-23-7-1-2-8-23/h3-6,11-12,19,26H,1-2,7-10,13H2
InChIKeyMQTSAPCODGMLII-UHFFFAOYSA-N
XLogP3.15
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-hydroxy-2-(4-methylphenyl)-1-(2-pyrrolidin-1-ylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 75793585
2-(3-bromophenyl)-4-hydroxy-1-(2-pyrrolidin-1-ylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 75793581
(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
4-hydroxy-1-(2-piperidin-1-ylethyl)-2-pyridin-3-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 75793671
(2S)-4-hydroxy-2-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 1155611
2-[3,4-bis(ethenoxy)phenyl]-4-hydroxy-1-(2-morpholin-4-ylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 148937239
(2R)-2-(3-ethoxyphenyl)-4-hydroxy-1-(2-morpholin-4-ylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 1084880
(2R)-4-hydroxy-1-(2-morpholin-4-ylethyl)-2-pyridin-3-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 1155621
2-(4-fluorophenyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 2908691
(2R)-4-hydroxy-1-(2-morpholin-4-ylethyl)-2-(3-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 28768305
(2S)-4-hydroxy-1-(2-morpholin-4-ylethyl)-2-(3-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 28768309
2-(2,3-dimethoxyphenyl)-4-hydroxy-1-(2-piperidin-1-ylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 75793699

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-hydroxy-1-(2-pyrrolidin-1-ylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-hydroxy-1-(2-pyrrolidin-1-ylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 91973117) is 2-(1,3-benzodioxol-5-yl)-4-hydroxy-1-(2-pyrrolidin-1-ylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-4-hydroxy-1-(2-pyrrolidin-1-ylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-4-hydroxy-1-(2-pyrrolidin-1-ylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is O=C(C1=C(O)C(=O)N(CCN2CCCC2)C1c1ccc2c(c1)OCO2)c1cccs1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-4-hydroxy-1-(2-pyrrolidin-1-ylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is MQTSAPCODGMLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S/c25-20(17-4-3-11-30-17)18-19(14-5-6-15-16(12-14)29-13-28-15)24(22(27)21(18)26)10-9-23-7-1-2-8-23/h3-6,11-12,19,26H,1-2,7-10,13H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-4-hydroxy-1-(2-pyrrolidin-1-ylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
2-(1,3-benzodioxol-5-yl)-4-hydroxy-1-(2-pyrrolidin-1-ylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 426.49 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-4-hydroxy-1-(2-pyrrolidin-1-ylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 91973117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).