(E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide

C22H19NO3S — CID 16563181

IUPAC(E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(-c2ccccc2)s1)NCC1COc2ccccc2O1
InChIInChI=1S/C22H19NO3S/c24-22(23-14-17-15-25-19-8-4-5-9-20(19)26-17)13-11-18-10-12-21(27-18)16-6-2-1-3-7-16/h1-13,17H,14-15H2,(H,23,24)/b13-11+
InChIKeyGOZFAAZTFUZEQZ-ACCUITESSA-N
MW377.47 g/mol
LogP4.38
Rot. Bonds5

About (E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide

(E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide (PubChem CID 16563181) has the molecular formula C22H19NO3S and a molecular weight of 377.47 g/mol. Its IUPAC name is (E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide
PubChem CID16563181
Molecular FormulaC22H19NO3S
Molecular Weight377.47 g/mol
Exact Mass377.11
IUPAC Name(E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(-c2ccccc2)s1)NCC1COc2ccccc2O1
InChIInChI=1S/C22H19NO3S/c24-22(23-14-17-15-25-19-8-4-5-9-20(19)26-17)13-11-18-10-12-21(27-18)16-6-2-1-3-7-16/h1-13,17H,14-15H2,(H,23,24)/b13-11+
InChIKeyGOZFAAZTFUZEQZ-ACCUITESSA-N
XLogP4.38
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 54.38
H-Bond Donors ≤ 51
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-3-ylmethyl)-3-(5-phenylthiophen-2-yl)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-3-ylmethyl)-3-phenylprop-2-enamide
CID 5337464
(E)-4-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-4-oxobut-2-enoic acid
CID 51680372
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(furan-2-yl)prop-2-enamide
CID 3145411
(E)-3-(1,3-benzodioxol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)prop-2-enamide
CID 17416536
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-(4-fluorophenyl)thiophene-2-carboxamide
CID 39769201
(E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-quinolin-8-ylprop-2-enamide
CID 42937673
(E)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 8004691
methyl 4-[(E)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-oxoprop-1-enyl]benzoate
CID 8872413
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]thiophene-2-carboxamide
CID 38212993
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7334544
(E)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 43072228
3-(3-chloro-4,5-dimethoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)prop-2-enamide
CID 4785178

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide (CID 16563181) is (E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide is O=C(/C=C/c1ccc(-c2ccccc2)s1)NCC1COc2ccccc2O1.
What is the InChIKey of (E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide?
The InChIKey is GOZFAAZTFUZEQZ-ACCUITESSA-N. The full InChI is InChI=1S/C22H19NO3S/c24-22(23-14-17-15-25-19-8-4-5-9-20(19)26-17)13-11-18-10-12-21(27-18)16-6-2-1-3-7-16/h1-13,17H,14-15H2,(H,23,24)/b13-11+.
What are the key properties of (E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide?
(E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide has a molecular weight of 377.47 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 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-3-ylmethyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 16563181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).