(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide

C22H18FNO3S — CID 18224661

IUPAC(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)cc1)N(Cc1cccs1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H18FNO3S/c23-17-6-3-16(4-7-17)5-10-22(25)24(15-19-2-1-13-28-19)18-8-9-20-21(14-18)27-12-11-26-20/h1-10,13-14H,11-12,15H2/b10-5+
InChIKeyIOKZBRDUKBWGOS-BJMVGYQFSA-N
MW395.46 g/mol
LogP4.91
Rot. Bonds5

About (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide

(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide (PubChem CID 18224661) has the molecular formula C22H18FNO3S and a molecular weight of 395.46 g/mol. Its IUPAC name is (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
PubChem CID18224661
Molecular FormulaC22H18FNO3S
Molecular Weight395.46 g/mol
Exact Mass395.10
IUPAC Name(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)cc1)N(Cc1cccs1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H18FNO3S/c23-17-6-3-16(4-7-17)5-10-22(25)24(15-19-2-1-13-28-19)18-8-9-20-21(14-18)27-12-11-26-20/h1-10,13-14H,11-12,15H2/b10-5+
InChIKeyIOKZBRDUKBWGOS-BJMVGYQFSA-N
XLogP4.91
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-nitrophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 39708976
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thiophen-2-yl-N-(thiophen-2-ylmethyl)acetamide
CID 39708928
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 67516260
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 8850492
2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)butanamide
CID 75429808
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-morpholin-4-ium-4-yl-N-(thiophen-2-ylmethyl)acetamide
CID 8009424
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(thiophen-2-ylmethyl)butanamide
CID 38925171
3-(4-acetamidophenyl)-N-(2,4-difluorophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 76866308
2-benzylsulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 27995034
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfanyl-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
CID 39708992
3-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)cyclohexane-1-carboxamide
CID 119688519
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(tetrazol-1-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 17430300

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide (CID 18224661) is (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide is O=C(/C=C/c1ccc(F)cc1)N(Cc1cccs1)c1ccc2c(c1)OCCO2.
What is the InChIKey of (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide?
The InChIKey is IOKZBRDUKBWGOS-BJMVGYQFSA-N. The full InChI is InChI=1S/C22H18FNO3S/c23-17-6-3-16(4-7-17)5-10-22(25)24(15-19-2-1-13-28-19)18-8-9-20-21(14-18)27-12-11-26-20/h1-10,13-14H,11-12,15H2/b10-5+.
What are the key properties of (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide?
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide has a molecular weight of 395.46 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 18224661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).