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

C28H36N4O2S — CID 172927601

IUPACN-[(E)-1-(1-benzothiophen-3-yl)ethylideneamino]-4-[3,4-bis(diethylamino)phenyl]-4-oxobutanamide
SMILESCCN(CC)c1ccc(C(=O)CCC(=O)N/N=C(\C)c2csc3ccccc23)cc1N(CC)CC
InChIInChI=1S/C28H36N4O2S/c1-6-31(7-2)24-15-14-21(18-25(24)32(8-3)9-4)26(33)16-17-28(34)30-29-20(5)23-19-35-27-13-11-10-12-22(23)27/h10-15,18-19H,6-9,16-17H2,1-5H3,(H,30,34)/b29-20+
InChIKeyWENFGNXCOJLVSY-ZTKZIYFRSA-N
MW492.69 g/mol
LogP6.10
Rot. Bonds12

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

N-[(E)-1-(1-benzothiophen-3-yl)ethylideneamino]-4-[3,4-bis(diethylamino)phenyl]-4-oxobutanamide (PubChem CID 172927601) has the molecular formula C28H36N4O2S and a molecular weight of 492.69 g/mol. Its IUPAC name is N-[(E)-1-(1-benzothiophen-3-yl)ethylideneamino]-4-[3,4-bis(diethylamino)phenyl]-4-oxobutanamide.

Molecular Properties

Compound NameN-[(E)-1-(1-benzothiophen-3-yl)ethylideneamino]-4-[3,4-bis(diethylamino)phenyl]-4-oxobutanamide
PubChem CID172927601
Molecular FormulaC28H36N4O2S
Molecular Weight492.69 g/mol
Exact Mass492.26
IUPAC NameN-[(E)-1-(1-benzothiophen-3-yl)ethylideneamino]-4-[3,4-bis(diethylamino)phenyl]-4-oxobutanamide
SMILESCCN(CC)c1ccc(C(=O)CCC(=O)N/N=C(\C)c2csc3ccccc23)cc1N(CC)CC
InChIInChI=1S/C28H36N4O2S/c1-6-31(7-2)24-15-14-21(18-25(24)32(8-3)9-4)26(33)16-17-28(34)30-29-20(5)23-19-35-27-13-11-10-12-22(23)27/h10-15,18-19H,6-9,16-17H2,1-5H3,(H,30,34)/b29-20+
InChIKeyWENFGNXCOJLVSY-ZTKZIYFRSA-N
XLogP6.10
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.69
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[4-(diethylamino)-3-ethoxyphenyl]-4-oxobutanamide
CID 172927602
N-[(E)-1-(1-benzothiophen-3-yl)ethylideneamino]-4-[4-(diethylamino)phenyl]-4-oxobutanamide
CID 172952671
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-[(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-[2-[(2E)-2-[1-(1-benzothiophen-3-yl)ethylidene]hydrazinyl]-2-oxoethyl]-3,4-diethoxybenzamide
CID 90061450
N-[(E)-1-benzothiophen-3-ylmethylideneamino]-4-(3-methylphenyl)-4-oxobutanamide
CID 172959429
N-[(E)-1-(1-benzofuran-3-yl)ethylideneamino]-4-(3,4-dimethoxyphenyl)-4-oxobutanamide
CID 172986554
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
1-(1-benzothiophen-3-yl)ethanone;N,N-dimethylethanamine
CID 142071955
N-[(Z)-1-[3-(2,2-dimethylpropanoylamino)phenyl]ethylideneamino]-1-benzothiophene-3-carboxamide
CID 5431602

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(1-benzothiophen-3-yl)ethylideneamino]-4-[3,4-bis(diethylamino)phenyl]-4-oxobutanamide?
The IUPAC name of N-[(E)-1-(1-benzothiophen-3-yl)ethylideneamino]-4-[3,4-bis(diethylamino)phenyl]-4-oxobutanamide (CID 172927601) is N-[(E)-1-(1-benzothiophen-3-yl)ethylideneamino]-4-[3,4-bis(diethylamino)phenyl]-4-oxobutanamide.
What is the SMILES notation for N-[(E)-1-(1-benzothiophen-3-yl)ethylideneamino]-4-[3,4-bis(diethylamino)phenyl]-4-oxobutanamide?
The canonical SMILES for N-[(E)-1-(1-benzothiophen-3-yl)ethylideneamino]-4-[3,4-bis(diethylamino)phenyl]-4-oxobutanamide is CCN(CC)c1ccc(C(=O)CCC(=O)N/N=C(\C)c2csc3ccccc23)cc1N(CC)CC.
What is the InChIKey of N-[(E)-1-(1-benzothiophen-3-yl)ethylideneamino]-4-[3,4-bis(diethylamino)phenyl]-4-oxobutanamide?
The InChIKey is WENFGNXCOJLVSY-ZTKZIYFRSA-N. The full InChI is InChI=1S/C28H36N4O2S/c1-6-31(7-2)24-15-14-21(18-25(24)32(8-3)9-4)26(33)16-17-28(34)30-29-20(5)23-19-35-27-13-11-10-12-22(23)27/h10-15,18-19H,6-9,16-17H2,1-5H3,(H,30,34)/b29-20+.
What are the key properties of N-[(E)-1-(1-benzothiophen-3-yl)ethylideneamino]-4-[3,4-bis(diethylamino)phenyl]-4-oxobutanamide?
N-[(E)-1-(1-benzothiophen-3-yl)ethylideneamino]-4-[3,4-bis(diethylamino)phenyl]-4-oxobutanamide has a molecular weight of 492.69 g/mol, XLogP of 6.10, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(1-benzothiophen-3-yl)ethylideneamino]-4-[3,4-bis(diethylamino)phenyl]-4-oxobutanamide is sourced from PubChem (CID 172927601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).