(2S)-2-(1,3-benzodioxol-5-yl)-4-hydroxy-1-[[(2R)-oxolan-2-yl]methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

C21H19NO6S — CID 97037732

IUPAC(2S)-2-(1,3-benzodioxol-5-yl)-4-hydroxy-1-[[(2R)-oxolan-2-yl]methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESO=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccc2c(c1)OCO2)c1cccs1
InChIInChI=1S/C21H19NO6S/c23-19(16-4-2-8-29-16)17-18(12-5-6-14-15(9-12)28-11-27-14)22(21(25)20(17)24)10-13-3-1-7-26-13/h2,4-6,8-9,13,18,24H,1,3,7,10-11H2/t13-,18+/m1/s1
InChIKeyUNIGKIFDNFRPDE-ACJLOTCBSA-N
MW413.45 g/mol
LogP3.23
Rot. Bonds5

About (2S)-2-(1,3-benzodioxol-5-yl)-4-hydroxy-1-[[(2R)-oxolan-2-yl]methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

(2S)-2-(1,3-benzodioxol-5-yl)-4-hydroxy-1-[[(2R)-oxolan-2-yl]methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 97037732) has the molecular formula C21H19NO6S and a molecular weight of 413.45 g/mol. Its IUPAC name is (2S)-2-(1,3-benzodioxol-5-yl)-4-hydroxy-1-[[(2R)-oxolan-2-yl]methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-2-(1,3-benzodioxol-5-yl)-4-hydroxy-1-[[(2R)-oxolan-2-yl]methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
PubChem CID97037732
Molecular FormulaC21H19NO6S
Molecular Weight413.45 g/mol
Exact Mass413.09
IUPAC Name(2S)-2-(1,3-benzodioxol-5-yl)-4-hydroxy-1-[[(2R)-oxolan-2-yl]methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESO=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccc2c(c1)OCO2)c1cccs1
InChIInChI=1S/C21H19NO6S/c23-19(16-4-2-8-29-16)17-18(12-5-6-14-15(9-12)28-11-27-14)22(21(25)20(17)24)10-13-3-1-7-26-13/h2,4-6,8-9,13,18,24H,1,3,7,10-11H2/t13-,18+/m1/s1
InChIKeyUNIGKIFDNFRPDE-ACJLOTCBSA-N
XLogP3.23
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-(4-tert-butylphenyl)-4-hydroxy-1-[[(2R)-oxolan-2-yl]methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 7008892
(2R)-4-hydroxy-1-[[(2R)-oxolan-2-yl]methyl]-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 980850
2-(1,3-benzodioxol-5-yl)-4-hydroxy-1-(2-pyrrolidin-1-ylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 91973117
methyl 4-[(2S)-4-hydroxy-5-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-2-yl]benzoate
CID 40928412
(2S)-2-(4-butoxyphenyl)-4-hydroxy-1-[[(2R)-oxolan-2-yl]methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 34311503
2-(2,5-dimethoxyphenyl)-4-hydroxy-1-(oxolan-2-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3894246
(5R)-5-(1,3-benzodioxol-5-yl)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 97037932
1-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108700830
(5R)-5-(1,3-benzodioxol-5-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 1125726
(2R)-3-acetyl-4-hydroxy-2-(4-hydroxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one
CID 847486
(2R)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one
CID 847442
2-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(oxolan-2-ylmethyl)-2H-pyrrol-5-one
CID 4635084

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzodioxol-5-yl)-4-hydroxy-1-[[(2R)-oxolan-2-yl]methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of (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) is (2S)-2-(1,3-benzodioxol-5-yl)-4-hydroxy-1-[[(2R)-oxolan-2-yl]methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-2-(1,3-benzodioxol-5-yl)-4-hydroxy-1-[[(2R)-oxolan-2-yl]methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for (2S)-2-(1,3-benzodioxol-5-yl)-4-hydroxy-1-[[(2R)-oxolan-2-yl]methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccc2c(c1)OCO2)c1cccs1.
What is the InChIKey of (2S)-2-(1,3-benzodioxol-5-yl)-4-hydroxy-1-[[(2R)-oxolan-2-yl]methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is UNIGKIFDNFRPDE-ACJLOTCBSA-N. The full InChI is InChI=1S/C21H19NO6S/c23-19(16-4-2-8-29-16)17-18(12-5-6-14-15(9-12)28-11-27-14)22(21(25)20(17)24)10-13-3-1-7-26-13/h2,4-6,8-9,13,18,24H,1,3,7,10-11H2/t13-,18+/m1/s1.
What are the key properties of (2S)-2-(1,3-benzodioxol-5-yl)-4-hydroxy-1-[[(2R)-oxolan-2-yl]methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
(2S)-2-(1,3-benzodioxol-5-yl)-4-hydroxy-1-[[(2R)-oxolan-2-yl]methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 413.45 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-benzodioxol-5-yl)-4-hydroxy-1-[[(2R)-oxolan-2-yl]methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 97037732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).