N-[2-(1-benzothiophen-3-yl)-2-oxoethyl]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide

C22H21NO5S — CID 159666218

IUPACN-[2-(1-benzothiophen-3-yl)-2-oxoethyl]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide
SMILESCOc1ccc(C(=O)CCC(=O)NCC(=O)c2csc3ccccc23)cc1OC
InChIInChI=1S/C22H21NO5S/c1-27-19-9-7-14(11-20(19)28-2)17(24)8-10-22(26)23-12-18(25)16-13-29-21-6-4-3-5-15(16)21/h3-7,9,11,13H,8,10,12H2,1-2H3,(H,23,26)
InChIKeyYWJJKCCOTPHCSS-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.88
Rot. Bonds9

About N-[2-(1-benzothiophen-3-yl)-2-oxoethyl]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide

N-[2-(1-benzothiophen-3-yl)-2-oxoethyl]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide (PubChem CID 159666218) has the molecular formula C22H21NO5S and a molecular weight of 411.48 g/mol. Its IUPAC name is N-[2-(1-benzothiophen-3-yl)-2-oxoethyl]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[2-(1-benzothiophen-3-yl)-2-oxoethyl]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide
PubChem CID159666218
Molecular FormulaC22H21NO5S
Molecular Weight411.48 g/mol
Exact Mass411.11
IUPAC NameN-[2-(1-benzothiophen-3-yl)-2-oxoethyl]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide
SMILESCOc1ccc(C(=O)CCC(=O)NCC(=O)c2csc3ccccc23)cc1OC
InChIInChI=1S/C22H21NO5S/c1-27-19-9-7-14(11-20(19)28-2)17(24)8-10-22(26)23-12-18(25)16-13-29-21-6-4-3-5-15(16)21/h3-7,9,11,13H,8,10,12H2,1-2H3,(H,23,26)
InChIKeyYWJJKCCOTPHCSS-UHFFFAOYSA-N
XLogP3.88
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-(1-benzothiophen-3-yl)-2-oxoethyl]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide 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

N-[(Z)-[1-(1-benzothiophen-3-yl)-2-cyclopropylethylidene]amino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide;N-[(E)-[1-(1-benzothiophen-3-yl)-2-cyclopropylethylidene]amino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide
CID 157158138
N-[(Z)-1-(1-benzothiophen-3-yl)hexylideneamino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide
CID 158835820
N-[(E)-1-(1-benzothiophen-3-yl)ethylideneamino]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-oxobutanamide
CID 172930266
N-[2-[(2Z)-2-[1-(1-benzothiophen-3-yl)-3-methoxypropylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide;N-[2-[(2E)-2-[1-(1-benzothiophen-3-yl)-3-methoxypropylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 144580105
4-(4-ethoxy-3-methoxyphenyl)-4-oxobutanehydrazide;4-(4-ethoxy-3-methoxyphenyl)-4-oxo-N-(2-oxo-2-thieno[3,2-b]pyridin-3-ylethyl)butanamide;thieno[3,2-b]pyridine-3-carboxylic acid
CID 159884598
N-[2-[2-[1-(1-benzothiophen-3-yl)-3-cyclohexylpropylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 123627431
N-[2-[2-(1-benzothiophen-3-ylmethyl)hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 90062100
1-benzothiophen-3-ylmethyl 2-[(3,4-dimethoxybenzoyl)amino]acetate
CID 55885872
N-[2-[(2E)-2-(1-benzothiophen-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide;ethane
CID 144580150
1-(1-benzothiophen-3-yl)-2-(5-chloro-2-methoxyphenyl)ethanone
CID 114968652
4-(3,4-dimethoxyphenyl)-N-[(Z)-[1-(7-fluoro-1-benzothiophen-3-yl)-3-methoxypropylidene]amino]-4-oxobutanamide
CID 160625527
3-amino-1-(3,4-dimethoxyphenyl)propan-1-one
CID 93183338

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-benzothiophen-3-yl)-2-oxoethyl]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide?
The IUPAC name of N-[2-(1-benzothiophen-3-yl)-2-oxoethyl]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide (CID 159666218) is N-[2-(1-benzothiophen-3-yl)-2-oxoethyl]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide.
What is the SMILES notation for N-[2-(1-benzothiophen-3-yl)-2-oxoethyl]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide?
The canonical SMILES for N-[2-(1-benzothiophen-3-yl)-2-oxoethyl]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide is COc1ccc(C(=O)CCC(=O)NCC(=O)c2csc3ccccc23)cc1OC.
What is the InChIKey of N-[2-(1-benzothiophen-3-yl)-2-oxoethyl]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide?
The InChIKey is YWJJKCCOTPHCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5S/c1-27-19-9-7-14(11-20(19)28-2)17(24)8-10-22(26)23-12-18(25)16-13-29-21-6-4-3-5-15(16)21/h3-7,9,11,13H,8,10,12H2,1-2H3,(H,23,26).
What are the key properties of N-[2-(1-benzothiophen-3-yl)-2-oxoethyl]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide?
N-[2-(1-benzothiophen-3-yl)-2-oxoethyl]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide has a molecular weight of 411.48 g/mol, XLogP of 3.88, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-benzothiophen-3-yl)-2-oxoethyl]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide is sourced from PubChem (CID 159666218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).