4-[(Z)-4-[(4R,6aR)-3-ethyl-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-pyridin-2-ylbut-1-enyl]phenol

C23H25NO4S — CID 135846769

IUPAC4-[(Z)-4-[(4R,6aR)-3-ethyl-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-pyridin-2-ylbut-1-enyl]phenol
SMILESCCC1=C2[C@@H](CC/C(=C/c3ccc(O)cc3)c3ccccn3)OC[C@@H]2S(=O)(=O)C1
InChIInChI=1S/C23H25NO4S/c1-2-17-15-29(26,27)22-14-28-21(23(17)22)11-8-18(20-5-3-4-12-24-20)13-16-6-9-19(25)10-7-16/h3-7,9-10,12-13,21-22,25H,2,8,11,14-15H2,1H3/b18-13-/t21-,22+/m1/s1
InChIKeyBUKJQDPXBRAHEF-QBZDTREQSA-N
MW411.52 g/mol
LogP4.01
Rot. Bonds6

About 4-[(Z)-4-[(4R,6aR)-3-ethyl-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-pyridin-2-ylbut-1-enyl]phenol

4-[(Z)-4-[(4R,6aR)-3-ethyl-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-pyridin-2-ylbut-1-enyl]phenol (PubChem CID 135846769) has the molecular formula C23H25NO4S and a molecular weight of 411.52 g/mol. Its IUPAC name is 4-[(Z)-4-[(4R,6aR)-3-ethyl-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-pyridin-2-ylbut-1-enyl]phenol.

Molecular Properties

Compound Name4-[(Z)-4-[(4R,6aR)-3-ethyl-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-pyridin-2-ylbut-1-enyl]phenol
PubChem CID135846769
Molecular FormulaC23H25NO4S
Molecular Weight411.52 g/mol
Exact Mass411.15
IUPAC Name4-[(Z)-4-[(4R,6aR)-3-ethyl-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-pyridin-2-ylbut-1-enyl]phenol
SMILESCCC1=C2[C@@H](CC/C(=C/c3ccc(O)cc3)c3ccccn3)OC[C@@H]2S(=O)(=O)C1
InChIInChI=1S/C23H25NO4S/c1-2-17-15-29(26,27)22-14-28-21(23(17)22)11-8-18(20-5-3-4-12-24-20)13-16-6-9-19(25)10-7-16/h3-7,9-10,12-13,21-22,25H,2,8,11,14-15H2,1H3/b18-13-/t21-,22+/m1/s1
InChIKeyBUKJQDPXBRAHEF-QBZDTREQSA-N
XLogP4.01
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(Z)-4-[(4R,6aR)-3-ethyl-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-pyridin-2-ylbut-1-enyl]phenol with MolForge

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Related Compounds

4-[(Z)-4-[(4R,6aR)-3-(methoxymethyl)-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-pyridin-2-ylbut-1-enyl]-2-fluorophenol
CID 135757571
4-[(Z)-4-[(4R,7aS)-3-ethyl-6-hydroxy-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-pyridin-2-ylbut-1-enyl]-2-fluorophenol
CID 135775479
[5-[(Z)-4-[(4R,6aR)-1,1-dioxo-3-propyl-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-pyridin-2-ylbut-1-enyl]furan-2-yl]methanol
CID 23746698
4-[(E)-4-[(4R,6aR)-1,1-dioxo-3-propyl-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-methylbut-1-enyl]phenol
CID 23833710
4-[(E)-2-[2-[(4R,6aR)-3-(methoxymethyl)-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]ethyl]pent-1-enyl]phenol
CID 23804913
(3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7-methyl-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 135775603
(3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-4-ethyl-3-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 135671064
(3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7-methyl-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 135775606
4-[(Z)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propyl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-pyridin-2-ylbut-1-enyl]naphthalen-1-ol
CID 135757563
(3R,5aR,8aS,8bR)-7-cyclohexyl-4-(hydroxymethyl)-3-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 135569355
(3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-(phenoxymethyl)-7-phenyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 135707611
4-[(Z)-4-(5-but-1-en-2-yl-2-hydroxy-3,6-dihydrooxaborinin-6-yl)-2-pyridin-2-ylbut-1-enyl]phenol
CID 135569220

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-4-[(4R,6aR)-3-ethyl-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-pyridin-2-ylbut-1-enyl]phenol?
The IUPAC name of 4-[(Z)-4-[(4R,6aR)-3-ethyl-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-pyridin-2-ylbut-1-enyl]phenol (CID 135846769) is 4-[(Z)-4-[(4R,6aR)-3-ethyl-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-pyridin-2-ylbut-1-enyl]phenol.
What is the SMILES notation for 4-[(Z)-4-[(4R,6aR)-3-ethyl-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-pyridin-2-ylbut-1-enyl]phenol?
The canonical SMILES for 4-[(Z)-4-[(4R,6aR)-3-ethyl-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-pyridin-2-ylbut-1-enyl]phenol is CCC1=C2[C@@H](CC/C(=C/c3ccc(O)cc3)c3ccccn3)OC[C@@H]2S(=O)(=O)C1.
What is the InChIKey of 4-[(Z)-4-[(4R,6aR)-3-ethyl-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-pyridin-2-ylbut-1-enyl]phenol?
The InChIKey is BUKJQDPXBRAHEF-QBZDTREQSA-N. The full InChI is InChI=1S/C23H25NO4S/c1-2-17-15-29(26,27)22-14-28-21(23(17)22)11-8-18(20-5-3-4-12-24-20)13-16-6-9-19(25)10-7-16/h3-7,9-10,12-13,21-22,25H,2,8,11,14-15H2,1H3/b18-13-/t21-,22+/m1/s1.
What are the key properties of 4-[(Z)-4-[(4R,6aR)-3-ethyl-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-pyridin-2-ylbut-1-enyl]phenol?
4-[(Z)-4-[(4R,6aR)-3-ethyl-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-pyridin-2-ylbut-1-enyl]phenol has a molecular weight of 411.52 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-4-[(4R,6aR)-3-ethyl-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-pyridin-2-ylbut-1-enyl]phenol is sourced from PubChem (CID 135846769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).