prop-2-enyl 4-[[4-(3-methoxy-2,3-dioxopropyl)azetidin-2-yl]sulfanylmethyl]benzoate;prop-2-enyl 4-[[1-(2-methoxy-2-oxoethyl)-4-oxoazetidin-2-yl]sulfanylmethyl]benzoate

C35H40N2O10S2 — CID 67699052

IUPACprop-2-enyl 4-[[4-(3-methoxy-2,3-dioxopropyl)azetidin-2-yl]sulfanylmethyl]benzoate;prop-2-enyl 4-[[1-(2-methoxy-2-oxoethyl)-4-oxoazetidin-2-yl]sulfanylmethyl]benzoate
SMILESC=CCOC(=O)c1ccc(CSC2CC(=O)N2CC(=O)OC)cc1.C=CCOC(=O)c1ccc(CSC2CC(CC(=O)C(=O)OC)N2)cc1
InChIInChI=1S/C18H21NO5S.C17H19NO5S/c1-3-8-24-17(21)13-6-4-12(5-7-13)11-25-16-10-14(19-16)9-15(20)18(22)23-2;1-3-8-23-17(21)13-6-4-12(5-7-13)11-24-15-9-14(19)18(15)10-16(20)22-2/h3-7,14,16,19H,1,8-11H2,2H3;3-7,15H,1,8-11H2,2H3
InChIKeyIKSUEBOXOPKTEJ-UHFFFAOYSA-N
MW712.84 g/mol
LogP4.08
Rot. Bonds17

About prop-2-enyl 4-[[4-(3-methoxy-2,3-dioxopropyl)azetidin-2-yl]sulfanylmethyl]benzoate;prop-2-enyl 4-[[1-(2-methoxy-2-oxoethyl)-4-oxoazetidin-2-yl]sulfanylmethyl]benzoate

prop-2-enyl 4-[[4-(3-methoxy-2,3-dioxopropyl)azetidin-2-yl]sulfanylmethyl]benzoate;prop-2-enyl 4-[[1-(2-methoxy-2-oxoethyl)-4-oxoazetidin-2-yl]sulfanylmethyl]benzoate (PubChem CID 67699052) has the molecular formula C35H40N2O10S2 and a molecular weight of 712.84 g/mol. Its IUPAC name is prop-2-enyl 4-[[4-(3-methoxy-2,3-dioxopropyl)azetidin-2-yl]sulfanylmethyl]benzoate;prop-2-enyl 4-[[1-(2-methoxy-2-oxoethyl)-4-oxoazetidin-2-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Nameprop-2-enyl 4-[[4-(3-methoxy-2,3-dioxopropyl)azetidin-2-yl]sulfanylmethyl]benzoate;prop-2-enyl 4-[[1-(2-methoxy-2-oxoethyl)-4-oxoazetidin-2-yl]sulfanylmethyl]benzoate
PubChem CID67699052
Molecular FormulaC35H40N2O10S2
Molecular Weight712.84 g/mol
Exact Mass712.21
IUPAC Nameprop-2-enyl 4-[[4-(3-methoxy-2,3-dioxopropyl)azetidin-2-yl]sulfanylmethyl]benzoate;prop-2-enyl 4-[[1-(2-methoxy-2-oxoethyl)-4-oxoazetidin-2-yl]sulfanylmethyl]benzoate
SMILESC=CCOC(=O)c1ccc(CSC2CC(=O)N2CC(=O)OC)cc1.C=CCOC(=O)c1ccc(CSC2CC(CC(=O)C(=O)OC)N2)cc1
InChIInChI=1S/C18H21NO5S.C17H19NO5S/c1-3-8-24-17(21)13-6-4-12(5-7-13)11-25-16-10-14(19-16)9-15(20)18(22)23-2;1-3-8-23-17(21)13-6-4-12(5-7-13)11-24-15-9-14(19)18(15)10-16(20)22-2/h3-7,14,16,19H,1,8-11H2,2H3;3-7,15H,1,8-11H2,2H3
InChIKeyIKSUEBOXOPKTEJ-UHFFFAOYSA-N
XLogP4.08
TPSA154.61 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.84
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze prop-2-enyl 4-[[4-(3-methoxy-2,3-dioxopropyl)azetidin-2-yl]sulfanylmethyl]benzoate;prop-2-enyl 4-[[1-(2-methoxy-2-oxoethyl)-4-oxoazetidin-2-yl]sulfanylmethyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-[[4-(3-methoxy-2,3-dioxopropyl)azetidin-2-yl]sulfanylmethyl]benzoate;prop-2-enyl 4-[[1-(2-methoxy-2-oxoethyl)-4-oxoazetidin-2-yl]sulfanylmethyl]benzoate?
The IUPAC name of prop-2-enyl 4-[[4-(3-methoxy-2,3-dioxopropyl)azetidin-2-yl]sulfanylmethyl]benzoate;prop-2-enyl 4-[[1-(2-methoxy-2-oxoethyl)-4-oxoazetidin-2-yl]sulfanylmethyl]benzoate (CID 67699052) is prop-2-enyl 4-[[4-(3-methoxy-2,3-dioxopropyl)azetidin-2-yl]sulfanylmethyl]benzoate;prop-2-enyl 4-[[1-(2-methoxy-2-oxoethyl)-4-oxoazetidin-2-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for prop-2-enyl 4-[[4-(3-methoxy-2,3-dioxopropyl)azetidin-2-yl]sulfanylmethyl]benzoate;prop-2-enyl 4-[[1-(2-methoxy-2-oxoethyl)-4-oxoazetidin-2-yl]sulfanylmethyl]benzoate?
The canonical SMILES for prop-2-enyl 4-[[4-(3-methoxy-2,3-dioxopropyl)azetidin-2-yl]sulfanylmethyl]benzoate;prop-2-enyl 4-[[1-(2-methoxy-2-oxoethyl)-4-oxoazetidin-2-yl]sulfanylmethyl]benzoate is C=CCOC(=O)c1ccc(CSC2CC(=O)N2CC(=O)OC)cc1.C=CCOC(=O)c1ccc(CSC2CC(CC(=O)C(=O)OC)N2)cc1.
What is the InChIKey of prop-2-enyl 4-[[4-(3-methoxy-2,3-dioxopropyl)azetidin-2-yl]sulfanylmethyl]benzoate;prop-2-enyl 4-[[1-(2-methoxy-2-oxoethyl)-4-oxoazetidin-2-yl]sulfanylmethyl]benzoate?
The InChIKey is IKSUEBOXOPKTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5S.C17H19NO5S/c1-3-8-24-17(21)13-6-4-12(5-7-13)11-25-16-10-14(19-16)9-15(20)18(22)23-2;1-3-8-23-17(21)13-6-4-12(5-7-13)11-24-15-9-14(19)18(15)10-16(20)22-2/h3-7,14,16,19H,1,8-11H2,2H3;3-7,15H,1,8-11H2,2H3.
What are the key properties of prop-2-enyl 4-[[4-(3-methoxy-2,3-dioxopropyl)azetidin-2-yl]sulfanylmethyl]benzoate;prop-2-enyl 4-[[1-(2-methoxy-2-oxoethyl)-4-oxoazetidin-2-yl]sulfanylmethyl]benzoate?
prop-2-enyl 4-[[4-(3-methoxy-2,3-dioxopropyl)azetidin-2-yl]sulfanylmethyl]benzoate;prop-2-enyl 4-[[1-(2-methoxy-2-oxoethyl)-4-oxoazetidin-2-yl]sulfanylmethyl]benzoate has a molecular weight of 712.84 g/mol, XLogP of 4.08, 17 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-[[4-(3-methoxy-2,3-dioxopropyl)azetidin-2-yl]sulfanylmethyl]benzoate;prop-2-enyl 4-[[1-(2-methoxy-2-oxoethyl)-4-oxoazetidin-2-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 67699052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).