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

C19H17NO4S — CID 1049842

IUPACN-[(3,4-dimethoxyphenyl)methyl]-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]formamide
SMILESCOc1ccc(CN(C=O)/C=C2\Sc3ccccc3C2=O)cc1OC
InChIInChI=1S/C19H17NO4S/c1-23-15-8-7-13(9-16(15)24-2)10-20(12-21)11-18-19(22)14-5-3-4-6-17(14)25-18/h3-9,11-12H,10H2,1-2H3/b18-11-
InChIKeyBZCKMEVDISHKAU-WQRHYEAKSA-N
MW355.42 g/mol
LogP3.49
Rot. Bonds6

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

N-[(3,4-dimethoxyphenyl)methyl]-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]formamide (PubChem CID 1049842) has the molecular formula C19H17NO4S and a molecular weight of 355.42 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]formamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]formamide
PubChem CID1049842
Molecular FormulaC19H17NO4S
Molecular Weight355.42 g/mol
Exact Mass355.09
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]formamide
SMILESCOc1ccc(CN(C=O)/C=C2\Sc3ccccc3C2=O)cc1OC
InChIInChI=1S/C19H17NO4S/c1-23-15-8-7-13(9-16(15)24-2)10-20(12-21)11-18-19(22)14-5-3-4-6-17(14)25-18/h3-9,11-12H,10H2,1-2H3/b18-11-
InChIKeyBZCKMEVDISHKAU-WQRHYEAKSA-N
XLogP3.49
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.49
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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-(3,4-dimethoxyphenethyl)-N-((3-oxobenzo[b]thiophen-2(3H)-ylidene)methyl)acetamide
CID 1106416
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
1-[4-[(3,4-Dimethoxyphenyl)methyl]piperazin-1-yl]-4-(5-methylthiophen-2-yl)butane-1,4-dione
CID 9437492
1-[4-[(4,5-Dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-4-(5-methylthiophen-2-yl)butane-1,4-dione
CID 16314919
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
2-(2-cyanophenyl)sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]-N-methylbenzamide
CID 24245648
N-[(3,4-dimethoxyphenyl)methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
CID 24981873

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]formamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]formamide (CID 1049842) is N-[(3,4-dimethoxyphenyl)methyl]-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]formamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]formamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]formamide is COc1ccc(CN(C=O)/C=C2\Sc3ccccc3C2=O)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]formamide?
The InChIKey is BZCKMEVDISHKAU-WQRHYEAKSA-N. The full InChI is InChI=1S/C19H17NO4S/c1-23-15-8-7-13(9-16(15)24-2)10-20(12-21)11-18-19(22)14-5-3-4-6-17(14)25-18/h3-9,11-12H,10H2,1-2H3/b18-11-.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]formamide?
N-[(3,4-dimethoxyphenyl)methyl]-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]formamide has a molecular weight of 355.42 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]formamide is sourced from PubChem (CID 1049842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).