(3R,4S)-4-[(1R)-1-hydroxy-2-phenylbuta-2,3-dienyl]-3-methoxy-1-(3-thiophen-2-ylprop-2-ynyl)azetidin-2-one

C21H19NO3S — CID 51040446

IUPAC(3R,4S)-4-[(1R)-1-hydroxy-2-phenylbuta-2,3-dienyl]-3-methoxy-1-(3-thiophen-2-ylprop-2-ynyl)azetidin-2-one
SMILESC=C=C(c1ccccc1)[C@@H](O)[C@H]1[C@@H](OC)C(=O)N1CC#Cc1cccs1
InChIInChI=1S/C21H19NO3S/c1-3-17(15-9-5-4-6-10-15)19(23)18-20(25-2)21(24)22(18)13-7-11-16-12-8-14-26-16/h4-6,8-10,12,14,18-20,23H,1,13H2,2H3/t18-,19+,20+/m0/s1
InChIKeyXNJXLRYNWFETRK-XUVXKRRUSA-N
MW365.45 g/mol
LogP2.55
Rot. Bonds5

About (3R,4S)-4-[(1R)-1-hydroxy-2-phenylbuta-2,3-dienyl]-3-methoxy-1-(3-thiophen-2-ylprop-2-ynyl)azetidin-2-one

(3R,4S)-4-[(1R)-1-hydroxy-2-phenylbuta-2,3-dienyl]-3-methoxy-1-(3-thiophen-2-ylprop-2-ynyl)azetidin-2-one (PubChem CID 51040446) has the molecular formula C21H19NO3S and a molecular weight of 365.45 g/mol. Its IUPAC name is (3R,4S)-4-[(1R)-1-hydroxy-2-phenylbuta-2,3-dienyl]-3-methoxy-1-(3-thiophen-2-ylprop-2-ynyl)azetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-4-[(1R)-1-hydroxy-2-phenylbuta-2,3-dienyl]-3-methoxy-1-(3-thiophen-2-ylprop-2-ynyl)azetidin-2-one
PubChem CID51040446
Molecular FormulaC21H19NO3S
Molecular Weight365.45 g/mol
Exact Mass365.11
IUPAC Name(3R,4S)-4-[(1R)-1-hydroxy-2-phenylbuta-2,3-dienyl]-3-methoxy-1-(3-thiophen-2-ylprop-2-ynyl)azetidin-2-one
SMILESC=C=C(c1ccccc1)[C@@H](O)[C@H]1[C@@H](OC)C(=O)N1CC#Cc1cccs1
InChIInChI=1S/C21H19NO3S/c1-3-17(15-9-5-4-6-10-15)19(23)18-20(25-2)21(24)22(18)13-7-11-16-12-8-14-26-16/h4-6,8-10,12,14,18-20,23H,1,13H2,2H3/t18-,19+,20+/m0/s1
InChIKeyXNJXLRYNWFETRK-XUVXKRRUSA-N
XLogP2.55
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[(1R)-1-hydroxy-2-phenylbuta-2,3-dienyl]-3-methoxy-1-(3-thiophen-2-ylprop-2-ynyl)azetidin-2-one?
The IUPAC name of (3R,4S)-4-[(1R)-1-hydroxy-2-phenylbuta-2,3-dienyl]-3-methoxy-1-(3-thiophen-2-ylprop-2-ynyl)azetidin-2-one (CID 51040446) is (3R,4S)-4-[(1R)-1-hydroxy-2-phenylbuta-2,3-dienyl]-3-methoxy-1-(3-thiophen-2-ylprop-2-ynyl)azetidin-2-one.
What is the SMILES notation for (3R,4S)-4-[(1R)-1-hydroxy-2-phenylbuta-2,3-dienyl]-3-methoxy-1-(3-thiophen-2-ylprop-2-ynyl)azetidin-2-one?
The canonical SMILES for (3R,4S)-4-[(1R)-1-hydroxy-2-phenylbuta-2,3-dienyl]-3-methoxy-1-(3-thiophen-2-ylprop-2-ynyl)azetidin-2-one is C=C=C(c1ccccc1)[C@@H](O)[C@H]1[C@@H](OC)C(=O)N1CC#Cc1cccs1.
What is the InChIKey of (3R,4S)-4-[(1R)-1-hydroxy-2-phenylbuta-2,3-dienyl]-3-methoxy-1-(3-thiophen-2-ylprop-2-ynyl)azetidin-2-one?
The InChIKey is XNJXLRYNWFETRK-XUVXKRRUSA-N. The full InChI is InChI=1S/C21H19NO3S/c1-3-17(15-9-5-4-6-10-15)19(23)18-20(25-2)21(24)22(18)13-7-11-16-12-8-14-26-16/h4-6,8-10,12,14,18-20,23H,1,13H2,2H3/t18-,19+,20+/m0/s1.
What are the key properties of (3R,4S)-4-[(1R)-1-hydroxy-2-phenylbuta-2,3-dienyl]-3-methoxy-1-(3-thiophen-2-ylprop-2-ynyl)azetidin-2-one?
(3R,4S)-4-[(1R)-1-hydroxy-2-phenylbuta-2,3-dienyl]-3-methoxy-1-(3-thiophen-2-ylprop-2-ynyl)azetidin-2-one has a molecular weight of 365.45 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[(1R)-1-hydroxy-2-phenylbuta-2,3-dienyl]-3-methoxy-1-(3-thiophen-2-ylprop-2-ynyl)azetidin-2-one is sourced from PubChem (CID 51040446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).