N-[(E)-1-(1-benzothiophen-3-yl)ethylideneamino]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-oxobutanamide

C23H24N2O5S — CID 172930266

IUPACN-[(E)-1-(1-benzothiophen-3-yl)ethylideneamino]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-oxobutanamide
SMILESCOc1cc(C(=O)CCC(=O)N/N=C(\C)c2csc3ccccc23)ccc1OCCO
InChIInChI=1S/C23H24N2O5S/c1-15(18-14-31-22-6-4-3-5-17(18)22)24-25-23(28)10-8-19(27)16-7-9-20(30-12-11-26)21(13-16)29-2/h3-7,9,13-14,26H,8,10-12H2,1-2H3,(H,25,28)/b24-15+
InChIKeyDOEQGAGWDNEXFK-BUVRLJJBSA-N
MW440.52 g/mol
LogP3.78
Rot. Bonds10

About N-[(E)-1-(1-benzothiophen-3-yl)ethylideneamino]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-oxobutanamide

N-[(E)-1-(1-benzothiophen-3-yl)ethylideneamino]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-oxobutanamide (PubChem CID 172930266) has the molecular formula C23H24N2O5S and a molecular weight of 440.52 g/mol. Its IUPAC name is N-[(E)-1-(1-benzothiophen-3-yl)ethylideneamino]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-oxobutanamide.

Molecular Properties

Compound NameN-[(E)-1-(1-benzothiophen-3-yl)ethylideneamino]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-oxobutanamide
PubChem CID172930266
Molecular FormulaC23H24N2O5S
Molecular Weight440.52 g/mol
Exact Mass440.14
IUPAC NameN-[(E)-1-(1-benzothiophen-3-yl)ethylideneamino]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-oxobutanamide
SMILESCOc1cc(C(=O)CCC(=O)N/N=C(\C)c2csc3ccccc23)ccc1OCCO
InChIInChI=1S/C23H24N2O5S/c1-15(18-14-31-22-6-4-3-5-17(18)22)24-25-23(28)10-8-19(27)16-7-9-20(30-12-11-26)21(13-16)29-2/h3-7,9,13-14,26H,8,10-12H2,1-2H3,(H,25,28)/b24-15+
InChIKeyDOEQGAGWDNEXFK-BUVRLJJBSA-N
XLogP3.78
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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
1-(1-benzothiophen-3-yl)ethanone;N-[(E)-1-(1-benzothiophen-3-yl)ethylideneamino]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-oxobutanamide;ethane-1,2-diol;ethyl 2-aminoacetate;ethyl 4-(2-hydroxyethoxy)-3-methoxybenzoate;ethyl 4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-oxobutanoate;ethyl 4-hydroxy-3-methoxybenzoate;4-(2-hydroxyethoxy)-3-methoxybenzoic acid;4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-oxobutanehydrazide;4-hydroxy-3-methoxybenzoic acid;methane;methanol
CID 172959872
N-[(E)-1-(1-benzothiophen-3-yl)ethylideneamino]-4-[4-(diethylamino)-3-ethoxyphenyl]-4-oxobutanamide
CID 172927602
N-[2-(1-benzothiophen-3-yl)-2-oxoethyl]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide
CID 159666218
N-[(E)-1-(1-benzothiophen-3-yl)ethylideneamino]-4-[3,4-bis(diethylamino)phenyl]-4-oxobutanamide
CID 172927601
N-[(E)-1-(1-benzothiophen-3-yl)ethylideneamino]-4-[4-(diethylamino)phenyl]-4-oxobutanamide
CID 172952671
N-[(E)-1-(1-benzofuran-3-yl)ethylideneamino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide
CID 172986554
N-[2-[(2E)-2-[1-(1-benzothiophen-3-yl)ethylidene]hydrazinyl]-2-oxoethyl]-3,4-diethoxybenzamide
CID 90061450
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-(3,4-dimethoxyphenyl)-N-[(Z)-[1-(7-fluoro-1-benzothiophen-3-yl)-3-methoxypropylidene]amino]-4-oxobutanamide
CID 160625527
N-[(E)-1-(7-fluoro-1-benzothiophen-3-yl)ethylideneamino]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-N-methyl-4-oxobutanamide
CID 172957118

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(1-benzothiophen-3-yl)ethylideneamino]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-oxobutanamide?
The IUPAC name of N-[(E)-1-(1-benzothiophen-3-yl)ethylideneamino]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-oxobutanamide (CID 172930266) is N-[(E)-1-(1-benzothiophen-3-yl)ethylideneamino]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-oxobutanamide.
What is the SMILES notation for N-[(E)-1-(1-benzothiophen-3-yl)ethylideneamino]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-oxobutanamide?
The canonical SMILES for N-[(E)-1-(1-benzothiophen-3-yl)ethylideneamino]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-oxobutanamide is COc1cc(C(=O)CCC(=O)N/N=C(\C)c2csc3ccccc23)ccc1OCCO.
What is the InChIKey of N-[(E)-1-(1-benzothiophen-3-yl)ethylideneamino]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-oxobutanamide?
The InChIKey is DOEQGAGWDNEXFK-BUVRLJJBSA-N. The full InChI is InChI=1S/C23H24N2O5S/c1-15(18-14-31-22-6-4-3-5-17(18)22)24-25-23(28)10-8-19(27)16-7-9-20(30-12-11-26)21(13-16)29-2/h3-7,9,13-14,26H,8,10-12H2,1-2H3,(H,25,28)/b24-15+.
What are the key properties of N-[(E)-1-(1-benzothiophen-3-yl)ethylideneamino]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-oxobutanamide?
N-[(E)-1-(1-benzothiophen-3-yl)ethylideneamino]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-oxobutanamide has a molecular weight of 440.52 g/mol, XLogP of 3.78, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(1-benzothiophen-3-yl)ethylideneamino]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-oxobutanamide is sourced from PubChem (CID 172930266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).