N-[(Z)-1-(1-benzothiophen-3-yl)hexylideneamino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide

C26H30N2O4S — CID 158835820

IUPACN-[(Z)-1-(1-benzothiophen-3-yl)hexylideneamino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide
SMILESCCCCC/C(=N/NC(=O)CCC(=O)c1ccc(OC)c(OC)c1)c1csc2ccccc12
InChIInChI=1S/C26H30N2O4S/c1-4-5-6-10-21(20-17-33-25-11-8-7-9-19(20)25)27-28-26(30)15-13-22(29)18-12-14-23(31-2)24(16-18)32-3/h7-9,11-12,14,16-17H,4-6,10,13,15H2,1-3H3,(H,28,30)/b27-21-
InChIKeyQQHOKTPEGVCFAI-MEFGMAGPSA-N
MW466.60 g/mol
LogP5.98
Rot. Bonds12

About N-[(Z)-1-(1-benzothiophen-3-yl)hexylideneamino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide

N-[(Z)-1-(1-benzothiophen-3-yl)hexylideneamino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide (PubChem CID 158835820) has the molecular formula C26H30N2O4S and a molecular weight of 466.60 g/mol. Its IUPAC name is N-[(Z)-1-(1-benzothiophen-3-yl)hexylideneamino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[(Z)-1-(1-benzothiophen-3-yl)hexylideneamino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide
PubChem CID158835820
Molecular FormulaC26H30N2O4S
Molecular Weight466.60 g/mol
Exact Mass466.19
IUPAC NameN-[(Z)-1-(1-benzothiophen-3-yl)hexylideneamino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide
SMILESCCCCC/C(=N/NC(=O)CCC(=O)c1ccc(OC)c(OC)c1)c1csc2ccccc12
InChIInChI=1S/C26H30N2O4S/c1-4-5-6-10-21(20-17-33-25-11-8-7-9-19(20)25)27-28-26(30)15-13-22(29)18-12-14-23(31-2)24(16-18)32-3/h7-9,11-12,14,16-17H,4-6,10,13,15H2,1-3H3,(H,28,30)/b27-21-
InChIKeyQQHOKTPEGVCFAI-MEFGMAGPSA-N
XLogP5.98
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.60
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(E)-1-(1-benzothiophen-3-yl)ethylideneamino]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-oxobutanamide
CID 172930266
N-[2-(1-benzothiophen-3-yl)-2-oxoethyl]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide
CID 159666218
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-(1-benzothiophen-3-yl)ethylideneamino]-4-[4-(diethylamino)-3-ethoxyphenyl]-4-oxobutanamide
CID 172927602
N-[2-[2-[1-(1-benzothiophen-3-yl)-3-cyclohexylpropylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 123627431
N-[(E)-1-(1-benzothiophen-3-yl)ethylideneamino]-4-[3,4-bis(diethylamino)phenyl]-4-oxobutanamide
CID 172927601
N-[(E)-1-(1-benzofuran-3-yl)ethylideneamino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide
CID 172986554
N-[(E)-1-(1-benzothiophen-3-yl)ethylideneamino]-4-[4-(diethylamino)phenyl]-4-oxobutanamide
CID 172952671
4-(3,4-dimethoxyphenyl)-N-[(E)-isoquinolin-4-ylmethylideneamino]-4-oxobutanamide
CID 172973567
N,N'-bis[1-(3,4-dimethoxyphenyl)ethylideneamino]octanediamide
CID 5058567

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(1-benzothiophen-3-yl)hexylideneamino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide?
The IUPAC name of N-[(Z)-1-(1-benzothiophen-3-yl)hexylideneamino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide (CID 158835820) is N-[(Z)-1-(1-benzothiophen-3-yl)hexylideneamino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide.
What is the SMILES notation for N-[(Z)-1-(1-benzothiophen-3-yl)hexylideneamino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide?
The canonical SMILES for N-[(Z)-1-(1-benzothiophen-3-yl)hexylideneamino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide is CCCCC/C(=N/NC(=O)CCC(=O)c1ccc(OC)c(OC)c1)c1csc2ccccc12.
What is the InChIKey of N-[(Z)-1-(1-benzothiophen-3-yl)hexylideneamino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide?
The InChIKey is QQHOKTPEGVCFAI-MEFGMAGPSA-N. The full InChI is InChI=1S/C26H30N2O4S/c1-4-5-6-10-21(20-17-33-25-11-8-7-9-19(20)25)27-28-26(30)15-13-22(29)18-12-14-23(31-2)24(16-18)32-3/h7-9,11-12,14,16-17H,4-6,10,13,15H2,1-3H3,(H,28,30)/b27-21-.
What are the key properties of N-[(Z)-1-(1-benzothiophen-3-yl)hexylideneamino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide?
N-[(Z)-1-(1-benzothiophen-3-yl)hexylideneamino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide has a molecular weight of 466.60 g/mol, XLogP of 5.98, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(1-benzothiophen-3-yl)hexylideneamino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide is sourced from PubChem (CID 158835820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).