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

C18H25NO4S — CID 71962633

IUPACN-butyl-N-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)prop-2-enamide
SMILESCCCCN(C(=O)C=Cc1ccc(OC)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H25NO4S/c1-3-4-12-19(16-11-13-24(21,22)14-16)18(20)10-7-15-5-8-17(23-2)9-6-15/h5-10,16H,3-4,11-14H2,1-2H3
InChIKeyNTPTYWWVUZEUMQ-UHFFFAOYSA-N
MW351.47 g/mol
LogP2.52
Rot. Bonds7

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

N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 71962633) has the molecular formula C18H25NO4S and a molecular weight of 351.47 g/mol. Its IUPAC name is N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-butyl-N-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)prop-2-enamide
PubChem CID71962633
Molecular FormulaC18H25NO4S
Molecular Weight351.47 g/mol
Exact Mass351.15
IUPAC NameN-butyl-N-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)prop-2-enamide
SMILESCCCCN(C(=O)C=Cc1ccc(OC)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H25NO4S/c1-3-4-12-19(16-11-13-24(21,22)14-16)18(20)10-7-15-5-8-17(23-2)9-6-15/h5-10,16H,3-4,11-14H2,1-2H3
InChIKeyNTPTYWWVUZEUMQ-UHFFFAOYSA-N
XLogP2.52
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 52.52
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

(E)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-methoxyphenyl)-N-(2-methylpropyl)prop-2-enamide
CID 7260080
3-[4-(difluoromethoxy)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide
CID 78771470
N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-3-phenylprop-2-enamide
CID 3326822
(E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)prop-2-enamide
CID 127124798
N-[(3-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)prop-2-enamide
CID 3753374
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 2509803
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(furan-2-yl)prop-2-enamide
CID 102603881
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[(E)-2-(4-methoxyphenyl)ethenyl]urea
CID 108907742
(E)-3-(3,4-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide
CID 51144965
(E)-N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 18817901
3-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide
CID 78789206
(E)-N-cyclohexyl-N-ethyl-3-(4-methoxyphenyl)prop-2-enamide
CID 890681

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)prop-2-enamide (CID 71962633) is N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)prop-2-enamide is CCCCN(C(=O)C=Cc1ccc(OC)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is NTPTYWWVUZEUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4S/c1-3-4-12-19(16-11-13-24(21,22)14-16)18(20)10-7-15-5-8-17(23-2)9-6-15/h5-10,16H,3-4,11-14H2,1-2H3.
What are the key properties of N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)prop-2-enamide?
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 351.47 g/mol, XLogP of 2.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 71962633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).