N-[(E)-1-(1-benzothiophen-3-yl)ethylideneamino]-4-[4-(diethylamino)phenyl]-4-oxobutanamide

C24H27N3O2S — CID 172952671

IUPACN-[(E)-1-(1-benzothiophen-3-yl)ethylideneamino]-4-[4-(diethylamino)phenyl]-4-oxobutanamide
SMILESCCN(CC)c1ccc(C(=O)CCC(=O)N/N=C(\C)c2csc3ccccc23)cc1
InChIInChI=1S/C24H27N3O2S/c1-4-27(5-2)19-12-10-18(11-13-19)22(28)14-15-24(29)26-25-17(3)21-16-30-23-9-7-6-8-20(21)23/h6-13,16H,4-5,14-15H2,1-3H3,(H,26,29)/b25-17+
InChIKeyWQFHJTBNISQEJD-KOEQRZSOSA-N
MW421.57 g/mol
LogP5.25
Rot. Bonds9

About N-[(E)-1-(1-benzothiophen-3-yl)ethylideneamino]-4-[4-(diethylamino)phenyl]-4-oxobutanamide

N-[(E)-1-(1-benzothiophen-3-yl)ethylideneamino]-4-[4-(diethylamino)phenyl]-4-oxobutanamide (PubChem CID 172952671) has the molecular formula C24H27N3O2S and a molecular weight of 421.57 g/mol. Its IUPAC name is N-[(E)-1-(1-benzothiophen-3-yl)ethylideneamino]-4-[4-(diethylamino)phenyl]-4-oxobutanamide.

Molecular Properties

Compound NameN-[(E)-1-(1-benzothiophen-3-yl)ethylideneamino]-4-[4-(diethylamino)phenyl]-4-oxobutanamide
PubChem CID172952671
Molecular FormulaC24H27N3O2S
Molecular Weight421.57 g/mol
Exact Mass421.18
IUPAC NameN-[(E)-1-(1-benzothiophen-3-yl)ethylideneamino]-4-[4-(diethylamino)phenyl]-4-oxobutanamide
SMILESCCN(CC)c1ccc(C(=O)CCC(=O)N/N=C(\C)c2csc3ccccc23)cc1
InChIInChI=1S/C24H27N3O2S/c1-4-27(5-2)19-12-10-18(11-13-19)22(28)14-15-24(29)26-25-17(3)21-16-30-23-9-7-6-8-20(21)23/h6-13,16H,4-5,14-15H2,1-3H3,(H,26,29)/b25-17+
InChIKeyWQFHJTBNISQEJD-KOEQRZSOSA-N
XLogP5.25
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.57
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(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)-3-ethoxyphenyl]-4-oxobutanamide
CID 172927602
N-[(E)-1-(1-benzothiophen-3-yl)ethylideneamino]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-oxobutanamide
CID 172930266
N-[(Z)-1-(1-benzothiophen-3-yl)hexylideneamino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide
CID 158835820
N-[2-[(2E)-2-[1-(1-benzothiophen-3-yl)ethylidene]hydrazinyl]-2-oxoethyl]-3,4-diethoxybenzamide
CID 90061450
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
1-(1-benzothiophen-3-yl)ethanone;N,N-dimethylethanamine
CID 142071955
N-[(E)-1-benzothiophen-3-ylmethylideneamino]-4-(3-methylphenyl)-4-oxobutanamide
CID 172959429
N-[2-(1-benzothiophen-3-yl)-2-oxoethyl]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide
CID 159666218
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
4-(1-benzothiophen-3-yl)-2,4-dioxobutanoic acid
CID 510857
N-[(E)-1-(1-benzofuran-3-yl)ethylideneamino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide
CID 172986554

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(1-benzothiophen-3-yl)ethylideneamino]-4-[4-(diethylamino)phenyl]-4-oxobutanamide?
The IUPAC name of N-[(E)-1-(1-benzothiophen-3-yl)ethylideneamino]-4-[4-(diethylamino)phenyl]-4-oxobutanamide (CID 172952671) is N-[(E)-1-(1-benzothiophen-3-yl)ethylideneamino]-4-[4-(diethylamino)phenyl]-4-oxobutanamide.
What is the SMILES notation for N-[(E)-1-(1-benzothiophen-3-yl)ethylideneamino]-4-[4-(diethylamino)phenyl]-4-oxobutanamide?
The canonical SMILES for N-[(E)-1-(1-benzothiophen-3-yl)ethylideneamino]-4-[4-(diethylamino)phenyl]-4-oxobutanamide is CCN(CC)c1ccc(C(=O)CCC(=O)N/N=C(\C)c2csc3ccccc23)cc1.
What is the InChIKey of N-[(E)-1-(1-benzothiophen-3-yl)ethylideneamino]-4-[4-(diethylamino)phenyl]-4-oxobutanamide?
The InChIKey is WQFHJTBNISQEJD-KOEQRZSOSA-N. The full InChI is InChI=1S/C24H27N3O2S/c1-4-27(5-2)19-12-10-18(11-13-19)22(28)14-15-24(29)26-25-17(3)21-16-30-23-9-7-6-8-20(21)23/h6-13,16H,4-5,14-15H2,1-3H3,(H,26,29)/b25-17+.
What are the key properties of N-[(E)-1-(1-benzothiophen-3-yl)ethylideneamino]-4-[4-(diethylamino)phenyl]-4-oxobutanamide?
N-[(E)-1-(1-benzothiophen-3-yl)ethylideneamino]-4-[4-(diethylamino)phenyl]-4-oxobutanamide has a molecular weight of 421.57 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(1-benzothiophen-3-yl)ethylideneamino]-4-[4-(diethylamino)phenyl]-4-oxobutanamide is sourced from PubChem (CID 172952671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).