3-methoxy-N-[(1S,3R)-1-oxothiolan-3-yl]-4-prop-2-enoxybenzamide

C15H19NO4S — CID 96521359

IUPAC3-methoxy-N-[(1S,3R)-1-oxothiolan-3-yl]-4-prop-2-enoxybenzamide
SMILESC=CCOc1ccc(C(=O)N[C@@H]2CC[S@@](=O)C2)cc1OC
InChIInChI=1S/C15H19NO4S/c1-3-7-20-13-5-4-11(9-14(13)19-2)15(17)16-12-6-8-21(18)10-12/h3-5,9,12H,1,6-8,10H2,2H3,(H,16,17)/t12-,21-/m1/s1
InChIKeyYTOLGNRLOWMFLJ-XUSGNXJCSA-N
MW309.39 g/mol
LogP1.51
Rot. Bonds6

About 3-methoxy-N-[(1S,3R)-1-oxothiolan-3-yl]-4-prop-2-enoxybenzamide

3-methoxy-N-[(1S,3R)-1-oxothiolan-3-yl]-4-prop-2-enoxybenzamide (PubChem CID 96521359) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is 3-methoxy-N-[(1S,3R)-1-oxothiolan-3-yl]-4-prop-2-enoxybenzamide.

Molecular Properties

Compound Name3-methoxy-N-[(1S,3R)-1-oxothiolan-3-yl]-4-prop-2-enoxybenzamide
PubChem CID96521359
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name3-methoxy-N-[(1S,3R)-1-oxothiolan-3-yl]-4-prop-2-enoxybenzamide
SMILESC=CCOc1ccc(C(=O)N[C@@H]2CC[S@@](=O)C2)cc1OC
InChIInChI=1S/C15H19NO4S/c1-3-7-20-13-5-4-11(9-14(13)19-2)15(17)16-12-6-8-21(18)10-12/h3-5,9,12H,1,6-8,10H2,2H3,(H,16,17)/t12-,21-/m1/s1
InChIKeyYTOLGNRLOWMFLJ-XUSGNXJCSA-N
XLogP1.51
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(furan-3-carbonyl)piperidin-4-yl]-3-methoxy-4-prop-2-enoxybenzamide
CID 31398496
3-bromo-4-methoxy-N-(1-oxothian-4-yl)benzamide
CID 113429210
3-methoxy-N-(2-methylpiperidin-3-yl)-4-prop-2-enoxybenzamide;hydrochloride
CID 120574220
3-methoxy-N-[2-(methylamino)ethyl]-4-prop-2-enoxybenzamide;hydrochloride
CID 119503473
3-methoxy-N-(oxolan-2-ylmethyl)-4-prop-2-enoxybenzamide
CID 18160322
3-methoxy-4-prop-2-enoxy-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 119537216
N-cyclohexyl-3,4-dimethoxybenzamide;hydrochloride
CID 67897205
3-methoxy-N-(3-phenylpropyl)-4-prop-2-enoxybenzamide
CID 27647355
3-methoxy-N-(4-methylphenyl)-4-prop-2-enoxybenzamide
CID 27284512
3-methoxy-N-(1-methoxypropan-2-yl)-4-prop-2-enoxybenzamide
CID 18161158
N-(3-iodophenyl)-3-methoxy-4-prop-2-enoxybenzamide
CID 27284595
3-methoxy-N-(2-piperidin-3-ylethyl)-4-prop-2-enoxybenzamide;hydrochloride
CID 119558587

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[(1S,3R)-1-oxothiolan-3-yl]-4-prop-2-enoxybenzamide?
The IUPAC name of 3-methoxy-N-[(1S,3R)-1-oxothiolan-3-yl]-4-prop-2-enoxybenzamide (CID 96521359) is 3-methoxy-N-[(1S,3R)-1-oxothiolan-3-yl]-4-prop-2-enoxybenzamide.
What is the SMILES notation for 3-methoxy-N-[(1S,3R)-1-oxothiolan-3-yl]-4-prop-2-enoxybenzamide?
The canonical SMILES for 3-methoxy-N-[(1S,3R)-1-oxothiolan-3-yl]-4-prop-2-enoxybenzamide is C=CCOc1ccc(C(=O)N[C@@H]2CC[S@@](=O)C2)cc1OC.
What is the InChIKey of 3-methoxy-N-[(1S,3R)-1-oxothiolan-3-yl]-4-prop-2-enoxybenzamide?
The InChIKey is YTOLGNRLOWMFLJ-XUSGNXJCSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-3-7-20-13-5-4-11(9-14(13)19-2)15(17)16-12-6-8-21(18)10-12/h3-5,9,12H,1,6-8,10H2,2H3,(H,16,17)/t12-,21-/m1/s1.
What are the key properties of 3-methoxy-N-[(1S,3R)-1-oxothiolan-3-yl]-4-prop-2-enoxybenzamide?
3-methoxy-N-[(1S,3R)-1-oxothiolan-3-yl]-4-prop-2-enoxybenzamide has a molecular weight of 309.39 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[(1S,3R)-1-oxothiolan-3-yl]-4-prop-2-enoxybenzamide is sourced from PubChem (CID 96521359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).