N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide

C21H21NO4S — CID 1106416

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide
SMILESCOc1ccc(CCN(/C=C2\Sc3ccccc3C2=O)C(C)=O)cc1OC
InChIInChI=1S/C21H21NO4S/c1-14(23)22(11-10-15-8-9-17(25-2)18(12-15)26-3)13-20-21(24)16-6-4-5-7-19(16)27-20/h4-9,12-13H,10-11H2,1-3H3/b20-13-
InChIKeyBROREELEBJHSBL-MOSHPQCFSA-N
MW383.47 g/mol
LogP3.92
Rot. Bonds6

About N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide (PubChem CID 1106416) has the molecular formula C21H21NO4S and a molecular weight of 383.47 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide
PubChem CID1106416
Molecular FormulaC21H21NO4S
Molecular Weight383.47 g/mol
Exact Mass383.12
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide
SMILESCOc1ccc(CCN(/C=C2\Sc3ccccc3C2=O)C(C)=O)cc1OC
InChIInChI=1S/C21H21NO4S/c1-14(23)22(11-10-15-8-9-17(25-2)18(12-15)26-3)13-20-21(24)16-6-4-5-7-19(16)27-20/h4-9,12-13H,10-11H2,1-3H3/b20-13-
InChIKeyBROREELEBJHSBL-MOSHPQCFSA-N
XLogP3.92
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_E(44)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]formamide
CID 1049842
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-benzothiophene-2-carboxamide
CID 2810548
[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-[2-(ethylthio)phenyl]methanone
CID 1091334
N-(1,3-benzodioxol-5-ylmethyl)-2-methylsulfanylbenzamide
CID 2226989
6-(3,4-dimethoxyphenyl)-7-(4-methylsulfanylphenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 10092098
N-[2-(3,4-dimethoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 945077
N-(1,3-benzodioxol-5-ylmethyl)-2-ethylsulfanylbenzamide
CID 2209338
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methoxyethylsulfanyl)benzamide
CID 2218471
1-(1,3-Benzodioxol-5-ylmethyl)-4-{2-[(2-methoxyethyl)thio]benzoyl}piperazine
CID 2218473
S-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] benzenecarbothioate
CID 2354752
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 8893671
2-(2-cyanophenyl)sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]-N-methylbenzamide
CID 24245648

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide (CID 1106416) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide is COc1ccc(CCN(/C=C2\Sc3ccccc3C2=O)C(C)=O)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide?
The InChIKey is BROREELEBJHSBL-MOSHPQCFSA-N. The full InChI is InChI=1S/C21H21NO4S/c1-14(23)22(11-10-15-8-9-17(25-2)18(12-15)26-3)13-20-21(24)16-6-4-5-7-19(16)27-20/h4-9,12-13H,10-11H2,1-3H3/b20-13-.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide has a molecular weight of 383.47 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide is sourced from PubChem (CID 1106416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).