1-(1,3-benzodioxol-5-yl)ethanone;ethane;(1E,4Z)-N-methyl-1-thiophen-2-ylhepta-1,4-dien-3-imine

C23H29NO3S — CID 142918098

IUPAC1-(1,3-benzodioxol-5-yl)ethanone;ethane;(1E,4Z)-N-methyl-1-thiophen-2-ylhepta-1,4-dien-3-imine
SMILESCC.CC(=O)c1ccc2c(c1)OCO2.CC/C=C\C(\C=C\c1cccs1)=N/C
InChIInChI=1S/C12H15NS.C9H8O3.C2H6/c1-3-4-6-11(13-2)8-9-12-7-5-10-14-12;1-6(10)7-2-3-8-9(4-7)12-5-11-8;1-2/h4-10H,3H2,1-2H3;2-4H,5H2,1H3;1-2H3/b6-4-,9-8+,13-11+;;
InChIKeyKRSMOKYEOVMVTK-JKHFGWBQSA-N
MW399.56 g/mol
LogP6.44
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)ethanone;ethane;(1E,4Z)-N-methyl-1-thiophen-2-ylhepta-1,4-dien-3-imine

1-(1,3-benzodioxol-5-yl)ethanone;ethane;(1E,4Z)-N-methyl-1-thiophen-2-ylhepta-1,4-dien-3-imine (PubChem CID 142918098) has the molecular formula C23H29NO3S and a molecular weight of 399.56 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)ethanone;ethane;(1E,4Z)-N-methyl-1-thiophen-2-ylhepta-1,4-dien-3-imine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)ethanone;ethane;(1E,4Z)-N-methyl-1-thiophen-2-ylhepta-1,4-dien-3-imine
PubChem CID142918098
Molecular FormulaC23H29NO3S
Molecular Weight399.56 g/mol
Exact Mass399.19
IUPAC Name1-(1,3-benzodioxol-5-yl)ethanone;ethane;(1E,4Z)-N-methyl-1-thiophen-2-ylhepta-1,4-dien-3-imine
SMILESCC.CC(=O)c1ccc2c(c1)OCO2.CC/C=C\C(\C=C\c1cccs1)=N/C
InChIInChI=1S/C12H15NS.C9H8O3.C2H6/c1-3-4-6-11(13-2)8-9-12-7-5-10-14-12;1-6(10)7-2-3-8-9(4-7)12-5-11-8;1-2/h4-10H,3H2,1-2H3;2-4H,5H2,1H3;1-2H3/b6-4-,9-8+,13-11+;;
InChIKeyKRSMOKYEOVMVTK-JKHFGWBQSA-N
XLogP6.44
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.56
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-(1,3-benzodioxol-5-yl)ethanone;ethane;(1E,4Z)-N-methyl-1-thiophen-2-ylhepta-1,4-dien-3-imine 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-(6-acetyl-1,3-benzodioxol-5-yl)-3-thiophen-2-ylprop-2-enamide
CID 18076773
1-(1,3-benzodioxol-5-yl)ethanone;ethene
CID 143061160
(1E,4Z)-N-methyl-1-phenylhexa-1,4-dien-3-imine;5-prop-1-en-2-yl-1,3-benzodioxole
CID 142918101
(E)-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 40697371
N-[(E)-1-thiophen-2-ylbutylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6072763
(E)-N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enamide
CID 29388110
(E)-N-[(4-acetylphenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 922827
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8819427
N-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzamide
CID 8934605
2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N,N-bis(thiophen-2-ylmethyl)acetamide
CID 60606007
N-(2-thiophen-2-ylcyclopropyl)-1,3-benzodioxole-5-carboxamide
CID 110741734
(3-acetylphenyl) (E)-3-thiophen-2-ylprop-2-enoate
CID 8840192

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)ethanone;ethane;(1E,4Z)-N-methyl-1-thiophen-2-ylhepta-1,4-dien-3-imine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)ethanone;ethane;(1E,4Z)-N-methyl-1-thiophen-2-ylhepta-1,4-dien-3-imine (CID 142918098) is 1-(1,3-benzodioxol-5-yl)ethanone;ethane;(1E,4Z)-N-methyl-1-thiophen-2-ylhepta-1,4-dien-3-imine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)ethanone;ethane;(1E,4Z)-N-methyl-1-thiophen-2-ylhepta-1,4-dien-3-imine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)ethanone;ethane;(1E,4Z)-N-methyl-1-thiophen-2-ylhepta-1,4-dien-3-imine is CC.CC(=O)c1ccc2c(c1)OCO2.CC/C=C\C(\C=C\c1cccs1)=N/C.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)ethanone;ethane;(1E,4Z)-N-methyl-1-thiophen-2-ylhepta-1,4-dien-3-imine?
The InChIKey is KRSMOKYEOVMVTK-JKHFGWBQSA-N. The full InChI is InChI=1S/C12H15NS.C9H8O3.C2H6/c1-3-4-6-11(13-2)8-9-12-7-5-10-14-12;1-6(10)7-2-3-8-9(4-7)12-5-11-8;1-2/h4-10H,3H2,1-2H3;2-4H,5H2,1H3;1-2H3/b6-4-,9-8+,13-11+;;.
What are the key properties of 1-(1,3-benzodioxol-5-yl)ethanone;ethane;(1E,4Z)-N-methyl-1-thiophen-2-ylhepta-1,4-dien-3-imine?
1-(1,3-benzodioxol-5-yl)ethanone;ethane;(1E,4Z)-N-methyl-1-thiophen-2-ylhepta-1,4-dien-3-imine has a molecular weight of 399.56 g/mol, XLogP of 6.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)ethanone;ethane;(1E,4Z)-N-methyl-1-thiophen-2-ylhepta-1,4-dien-3-imine is sourced from PubChem (CID 142918098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).