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

C14H17NO4S — CID 6147159

IUPAC(E)-N-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C14H17NO4S/c1-19-13-5-2-11(3-6-13)4-7-14(16)15-12-8-9-20(17,18)10-12/h2-7,12H,8-10H2,1H3,(H,15,16)/b7-4+
InChIKeyVNMPLTXORKIGEK-QPJJXVBHSA-N
MW295.36 g/mol
LogP1.01
Rot. Bonds4

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

(E)-N-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 6147159) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is (E)-N-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)prop-2-enamide
PubChem CID6147159
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name(E)-N-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C14H17NO4S/c1-19-13-5-2-11(3-6-13)4-7-14(16)15-12-8-9-20(17,18)10-12/h2-7,12H,8-10H2,1H3,(H,15,16)/b7-4+
InChIKeyVNMPLTXORKIGEK-QPJJXVBHSA-N
XLogP1.01
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Tmppaa
CID 889955
N-(1,1-dioxothiolan-3-yl)-2-[4-(4-methylphenoxy)phenoxy]acetamide
CID 3129057
2-[3-(4-Methoxyphenyl)prop-2-enamido]-4-(methylsulfanyl)butanoic acid
CID 5930436
(E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(3-methoxyphenyl)prop-2-enamide
CID 6040221
(S)-1-((R)-3-(4-methoxybenzylsulfonyl)-2-amino-3-methylbutanoyl)pyrrolidine-2-carbonitrile
CID 44406234
3,4-Dimethylphenyl (1,1-dioxidotetrahydrothiophen-3-yl)carbamate
CID 663885
2-[(4-methoxybenzyl)thio]-N-(1-methylbutyl)acetamide
CID 2955548
N-(1,1-Dioxo-tetrahydro-1lambda*6*-thiophen-3-yl)-2-p-tolyloxy-acetamide
CID 3129054
4'-Methoxybiphenyl-4-yl (1,1-dioxidotetrahydrothiophen-3-yl)carbamate
CID 3950346
N-(1,1-dioxido-2,3-dihydrothiophen-3-yl)-2-[(5Z)-5-(3-methoxybenzylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 6222244
(Z)-N-(1,1-dioxidotetrahydrothiophen-3-yl)-3-(5-(4-methoxybenzylidene)-2,4-dioxothiazolidin-3-yl)propanamide
CID 6226350
N-(1,1-dioxido-2,3-dihydrothiophen-3-yl)-3-[(5Z)-5-(3-methoxybenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]propanamide
CID 6226673

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)prop-2-enamide (CID 6147159) is (E)-N-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)NC2CCS(=O)(=O)C2)cc1.
What is the InChIKey of (E)-N-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is VNMPLTXORKIGEK-QPJJXVBHSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-19-13-5-2-11(3-6-13)4-7-14(16)15-12-8-9-20(17,18)10-12/h2-7,12H,8-10H2,1H3,(H,15,16)/b7-4+.
What are the key properties of (E)-N-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)prop-2-enamide?
(E)-N-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 295.36 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 6147159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).