2-[(Z,5R)-5-[(2R)-2,4-bis(hydroxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-5-hydroxy-2-pyridin-2-ylpent-1-enyl]phenol

C22H25NO6S — CID 135598395

IUPAC2-[(Z,5R)-5-[(2R)-2,4-bis(hydroxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-5-hydroxy-2-pyridin-2-ylpent-1-enyl]phenol
SMILESO=S1(=O)CC(CO)=C([C@H](O)CC/C(=C/c2ccccc2O)c2ccccn2)[C@@H]1CO
InChIInChI=1S/C22H25NO6S/c24-12-17-14-30(28,29)21(13-25)22(17)20(27)9-8-15(18-6-3-4-10-23-18)11-16-5-1-2-7-19(16)26/h1-7,10-11,20-21,24-27H,8-9,12-14H2/b15-11-/t20-,21+/m1/s1
InChIKeyVNZQFBUWWVZCSV-GZOWUJKJSA-N
MW431.51 g/mol
LogP1.55
Rot. Bonds8

About 2-[(Z,5R)-5-[(2R)-2,4-bis(hydroxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-5-hydroxy-2-pyridin-2-ylpent-1-enyl]phenol

2-[(Z,5R)-5-[(2R)-2,4-bis(hydroxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-5-hydroxy-2-pyridin-2-ylpent-1-enyl]phenol (PubChem CID 135598395) has the molecular formula C22H25NO6S and a molecular weight of 431.51 g/mol. Its IUPAC name is 2-[(Z,5R)-5-[(2R)-2,4-bis(hydroxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-5-hydroxy-2-pyridin-2-ylpent-1-enyl]phenol.

Molecular Properties

Compound Name2-[(Z,5R)-5-[(2R)-2,4-bis(hydroxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-5-hydroxy-2-pyridin-2-ylpent-1-enyl]phenol
PubChem CID135598395
Molecular FormulaC22H25NO6S
Molecular Weight431.51 g/mol
Exact Mass431.14
IUPAC Name2-[(Z,5R)-5-[(2R)-2,4-bis(hydroxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-5-hydroxy-2-pyridin-2-ylpent-1-enyl]phenol
SMILESO=S1(=O)CC(CO)=C([C@H](O)CC/C(=C/c2ccccc2O)c2ccccn2)[C@@H]1CO
InChIInChI=1S/C22H25NO6S/c24-12-17-14-30(28,29)21(13-25)22(17)20(27)9-8-15(18-6-3-4-10-23-18)11-16-5-1-2-7-19(16)26/h1-7,10-11,20-21,24-27H,8-9,12-14H2/b15-11-/t20-,21+/m1/s1
InChIKeyVNZQFBUWWVZCSV-GZOWUJKJSA-N
XLogP1.55
TPSA127.95 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z,5R)-5-[(2R)-2,4-bis(hydroxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-5-hydroxy-2-pyridin-2-ylpent-1-enyl]phenol?
The IUPAC name of 2-[(Z,5R)-5-[(2R)-2,4-bis(hydroxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-5-hydroxy-2-pyridin-2-ylpent-1-enyl]phenol (CID 135598395) is 2-[(Z,5R)-5-[(2R)-2,4-bis(hydroxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-5-hydroxy-2-pyridin-2-ylpent-1-enyl]phenol.
What is the SMILES notation for 2-[(Z,5R)-5-[(2R)-2,4-bis(hydroxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-5-hydroxy-2-pyridin-2-ylpent-1-enyl]phenol?
The canonical SMILES for 2-[(Z,5R)-5-[(2R)-2,4-bis(hydroxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-5-hydroxy-2-pyridin-2-ylpent-1-enyl]phenol is O=S1(=O)CC(CO)=C([C@H](O)CC/C(=C/c2ccccc2O)c2ccccn2)[C@@H]1CO.
What is the InChIKey of 2-[(Z,5R)-5-[(2R)-2,4-bis(hydroxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-5-hydroxy-2-pyridin-2-ylpent-1-enyl]phenol?
The InChIKey is VNZQFBUWWVZCSV-GZOWUJKJSA-N. The full InChI is InChI=1S/C22H25NO6S/c24-12-17-14-30(28,29)21(13-25)22(17)20(27)9-8-15(18-6-3-4-10-23-18)11-16-5-1-2-7-19(16)26/h1-7,10-11,20-21,24-27H,8-9,12-14H2/b15-11-/t20-,21+/m1/s1.
What are the key properties of 2-[(Z,5R)-5-[(2R)-2,4-bis(hydroxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-5-hydroxy-2-pyridin-2-ylpent-1-enyl]phenol?
2-[(Z,5R)-5-[(2R)-2,4-bis(hydroxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-5-hydroxy-2-pyridin-2-ylpent-1-enyl]phenol has a molecular weight of 431.51 g/mol, XLogP of 1.55, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z,5R)-5-[(2R)-2,4-bis(hydroxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-5-hydroxy-2-pyridin-2-ylpent-1-enyl]phenol is sourced from PubChem (CID 135598395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).