3-(4-methoxyphenyl)-N-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide

C16H21NO4S — CID 71962632

IUPAC3-(4-methoxyphenyl)-N-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)N(C)C2(C)CCS(=O)(=O)C2)cc1
InChIInChI=1S/C16H21NO4S/c1-16(10-11-22(19,20)12-16)17(2)15(18)9-6-13-4-7-14(21-3)8-5-13/h4-9H,10-12H2,1-3H3
InChIKeyAYTJQBLFHSZUEK-UHFFFAOYSA-N
MW323.41 g/mol
LogP1.74
Rot. Bonds4

About 3-(4-methoxyphenyl)-N-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide

3-(4-methoxyphenyl)-N-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide (PubChem CID 71962632) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-N-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-N-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide
PubChem CID71962632
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Name3-(4-methoxyphenyl)-N-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)N(C)C2(C)CCS(=O)(=O)C2)cc1
InChIInChI=1S/C16H21NO4S/c1-16(10-11-22(19,20)12-16)17(2)15(18)9-6-13-4-7-14(21-3)8-5-13/h4-9H,10-12H2,1-3H3
InChIKeyAYTJQBLFHSZUEK-UHFFFAOYSA-N
XLogP1.74
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-methoxy-3-(4-methoxyphenyl)-N-methylprop-2-enamide
CID 54257265
(E)-N-[(1-hydroxycyclopentyl)methyl]-3-(4-methoxyphenyl)-N-methylprop-2-enamide
CID 115759757
3-(4-methoxyphenyl)-N,N-dipropylprop-2-enamide
CID 3500968
(E)-N-hydroxy-N,3-bis(4-methoxyphenyl)prop-2-enamide
CID 66561051
(E)-N-cyclohexyl-3-(4-methoxyphenyl)-N-methylprop-2-enamide
CID 6231547
N-cyclohexyl-3-(4-methoxyphenyl)-N-methylprop-2-enamide
CID 4923225
(E)-3-(6-methoxynaphthalen-2-yl)-N,N-dimethylprop-2-enamide
CID 39001200
N-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)-2-(4-propan-2-ylphenoxy)acetamide
CID 2941035
(E)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-methoxyphenyl)-N-(2-methylpropyl)prop-2-enamide
CID 7260080
N-[4-(dimethylamino)butyl]-3-(4-methoxyphenyl)-N-methylprop-2-enamide
CID 162878387
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)prop-2-enamide
CID 71962633
azane;3-(4-methoxyphenyl)prop-2-enoic acid
CID 69170701

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-N-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide?
The IUPAC name of 3-(4-methoxyphenyl)-N-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide (CID 71962632) is 3-(4-methoxyphenyl)-N-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide.
What is the SMILES notation for 3-(4-methoxyphenyl)-N-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide?
The canonical SMILES for 3-(4-methoxyphenyl)-N-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide is COc1ccc(C=CC(=O)N(C)C2(C)CCS(=O)(=O)C2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-N-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide?
The InChIKey is AYTJQBLFHSZUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-16(10-11-22(19,20)12-16)17(2)15(18)9-6-13-4-7-14(21-3)8-5-13/h4-9H,10-12H2,1-3H3.
What are the key properties of 3-(4-methoxyphenyl)-N-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide?
3-(4-methoxyphenyl)-N-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide has a molecular weight of 323.41 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-N-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide is sourced from PubChem (CID 71962632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).