(E)-N-(1,1-dioxothiolan-3-yl)-3-(2-ethyl-1-benzofuran-3-yl)-N-methylprop-2-enamide

C18H21NO4S — CID 51238417

IUPAC(E)-N-(1,1-dioxothiolan-3-yl)-3-(2-ethyl-1-benzofuran-3-yl)-N-methylprop-2-enamide
SMILESCCc1oc2ccccc2c1/C=C/C(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H21NO4S/c1-3-16-15(14-6-4-5-7-17(14)23-16)8-9-18(20)19(2)13-10-11-24(21,22)12-13/h4-9,13H,3,10-12H2,1-2H3/b9-8+
InChIKeySSIGFXHLTQGOIJ-CMDGGOBGSA-N
MW347.44 g/mol
LogP2.65
Rot. Bonds4

About (E)-N-(1,1-dioxothiolan-3-yl)-3-(2-ethyl-1-benzofuran-3-yl)-N-methylprop-2-enamide

(E)-N-(1,1-dioxothiolan-3-yl)-3-(2-ethyl-1-benzofuran-3-yl)-N-methylprop-2-enamide (PubChem CID 51238417) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is (E)-N-(1,1-dioxothiolan-3-yl)-3-(2-ethyl-1-benzofuran-3-yl)-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,1-dioxothiolan-3-yl)-3-(2-ethyl-1-benzofuran-3-yl)-N-methylprop-2-enamide
PubChem CID51238417
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Name(E)-N-(1,1-dioxothiolan-3-yl)-3-(2-ethyl-1-benzofuran-3-yl)-N-methylprop-2-enamide
SMILESCCc1oc2ccccc2c1/C=C/C(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H21NO4S/c1-3-16-15(14-6-4-5-7-17(14)23-16)8-9-18(20)19(2)13-10-11-24(21,22)12-13/h4-9,13H,3,10-12H2,1-2H3/b9-8+
InChIKeySSIGFXHLTQGOIJ-CMDGGOBGSA-N
XLogP2.65
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.65
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)-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]-3-(2-ethyl-1-benzofuran-3-yl)prop-2-en-1-one
CID 8530294
(E)-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-thiophen-2-ylprop-2-enamide
CID 51238375
(E)-3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylprop-2-enamide
CID 6594755
4-[[[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
CID 8967994
1-(1,1-dioxothiolan-3-yl)-N-[(2-ethyl-1-benzofuran-3-yl)methyl]methanamine
CID 60732674
1-[3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 126771759
(E)-3-[2-(difluoromethoxy)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide
CID 51327302
(E)-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 46426344
(E)-3-(2-ethyl-1-benzofuran-3-yl)-N-propylprop-2-enamide
CID 46532048
2-[1-[(Z)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]piperidin-4-yl]acetamide
CID 94215468
(E)-N-(4-acetamidophenyl)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enamide
CID 26273248
(E)-1-[(2S)-2-(1,3-dioxolan-2-yl)piperidin-1-yl]-3-(2-ethyl-1-benzofuran-3-yl)prop-2-en-1-one
CID 95266560

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,1-dioxothiolan-3-yl)-3-(2-ethyl-1-benzofuran-3-yl)-N-methylprop-2-enamide?
The IUPAC name of (E)-N-(1,1-dioxothiolan-3-yl)-3-(2-ethyl-1-benzofuran-3-yl)-N-methylprop-2-enamide (CID 51238417) is (E)-N-(1,1-dioxothiolan-3-yl)-3-(2-ethyl-1-benzofuran-3-yl)-N-methylprop-2-enamide.
What is the SMILES notation for (E)-N-(1,1-dioxothiolan-3-yl)-3-(2-ethyl-1-benzofuran-3-yl)-N-methylprop-2-enamide?
The canonical SMILES for (E)-N-(1,1-dioxothiolan-3-yl)-3-(2-ethyl-1-benzofuran-3-yl)-N-methylprop-2-enamide is CCc1oc2ccccc2c1/C=C/C(=O)N(C)C1CCS(=O)(=O)C1.
What is the InChIKey of (E)-N-(1,1-dioxothiolan-3-yl)-3-(2-ethyl-1-benzofuran-3-yl)-N-methylprop-2-enamide?
The InChIKey is SSIGFXHLTQGOIJ-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-3-16-15(14-6-4-5-7-17(14)23-16)8-9-18(20)19(2)13-10-11-24(21,22)12-13/h4-9,13H,3,10-12H2,1-2H3/b9-8+.
What are the key properties of (E)-N-(1,1-dioxothiolan-3-yl)-3-(2-ethyl-1-benzofuran-3-yl)-N-methylprop-2-enamide?
(E)-N-(1,1-dioxothiolan-3-yl)-3-(2-ethyl-1-benzofuran-3-yl)-N-methylprop-2-enamide has a molecular weight of 347.44 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 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-(2-ethyl-1-benzofuran-3-yl)-N-methylprop-2-enamide is sourced from PubChem (CID 51238417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).