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

C19H24N2O5S — CID 71952369

IUPAC3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
SMILESCCCCOc1ccc(C=C(C#N)C(=O)NC2CCS(=O)(=O)C2)cc1OC
InChIInChI=1S/C19H24N2O5S/c1-3-4-8-26-17-6-5-14(11-18(17)25-2)10-15(12-20)19(22)21-16-7-9-27(23,24)13-16/h5-6,10-11,16H,3-4,7-9,13H2,1-2H3,(H,21,22)
InChIKeyRUJVNUZHZFTWFN-UHFFFAOYSA-N
MW392.48 g/mol
LogP2.08
Rot. Bonds8

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

3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide (PubChem CID 71952369) has the molecular formula C19H24N2O5S and a molecular weight of 392.48 g/mol. Its IUPAC name is 3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
PubChem CID71952369
Molecular FormulaC19H24N2O5S
Molecular Weight392.48 g/mol
Exact Mass392.14
IUPAC Name3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
SMILESCCCCOc1ccc(C=C(C#N)C(=O)NC2CCS(=O)(=O)C2)cc1OC
InChIInChI=1S/C19H24N2O5S/c1-3-4-8-26-17-6-5-14(11-18(17)25-2)10-15(12-20)19(22)21-16-7-9-27(23,24)13-16/h5-6,10-11,16H,3-4,7-9,13H2,1-2H3,(H,21,22)
InChIKeyRUJVNUZHZFTWFN-UHFFFAOYSA-N
XLogP2.08
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide with MolForge

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Related Compounds

2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide
CID 71952368
(Z)-2-cyano-N-cyclohexyl-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 19183837
(Z)-3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-propan-2-ylprop-2-enamide
CID 19183683
(E)-2-cyano-N-cyclopropyl-3-(3-ethoxy-4-propoxyphenyl)prop-2-enamide
CID 6085512
2-[4-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 94851253
(E)-3-(3-butoxy-4-methoxyphenyl)-N-butyl-2-cyanoprop-2-enamide
CID 30883856
(Z)-2-cyano-3-(3-methoxy-4-pentoxyphenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 2130654
(E)-3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 2130612
3-[3-(4-butoxy-3-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 4700545
(E)-2-cyano-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 6025938
2-cyano-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 4165571
(E)-3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 2402235

Frequently Asked Questions

What is the IUPAC name of 3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide?
The IUPAC name of 3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide (CID 71952369) is 3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide.
What is the SMILES notation for 3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide?
The canonical SMILES for 3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide is CCCCOc1ccc(C=C(C#N)C(=O)NC2CCS(=O)(=O)C2)cc1OC.
What is the InChIKey of 3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide?
The InChIKey is RUJVNUZHZFTWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O5S/c1-3-4-8-26-17-6-5-14(11-18(17)25-2)10-15(12-20)19(22)21-16-7-9-27(23,24)13-16/h5-6,10-11,16H,3-4,7-9,13H2,1-2H3,(H,21,22).
What are the key properties of 3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide?
3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide has a molecular weight of 392.48 g/mol, XLogP of 2.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide is sourced from PubChem (CID 71952369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).