N-[(E)-1-benzothiophen-3-ylmethylideneamino]-4-(3-methylphenyl)-4-oxobutanamide

C20H18N2O2S — CID 172959429

IUPACN-[(E)-1-benzothiophen-3-ylmethylideneamino]-4-(3-methylphenyl)-4-oxobutanamide
SMILESCc1cccc(C(=O)CCC(=O)N/N=C/c2csc3ccccc23)c1
InChIInChI=1S/C20H18N2O2S/c1-14-5-4-6-15(11-14)18(23)9-10-20(24)22-21-12-16-13-25-19-8-3-2-7-17(16)19/h2-8,11-13H,9-10H2,1H3,(H,22,24)/b21-12+
InChIKeyXXYDKSFWSLQCCU-CIAFOILYSA-N
MW350.44 g/mol
LogP4.32
Rot. Bonds6

About N-[(E)-1-benzothiophen-3-ylmethylideneamino]-4-(3-methylphenyl)-4-oxobutanamide

N-[(E)-1-benzothiophen-3-ylmethylideneamino]-4-(3-methylphenyl)-4-oxobutanamide (PubChem CID 172959429) has the molecular formula C20H18N2O2S and a molecular weight of 350.44 g/mol. Its IUPAC name is N-[(E)-1-benzothiophen-3-ylmethylideneamino]-4-(3-methylphenyl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[(E)-1-benzothiophen-3-ylmethylideneamino]-4-(3-methylphenyl)-4-oxobutanamide
PubChem CID172959429
Molecular FormulaC20H18N2O2S
Molecular Weight350.44 g/mol
Exact Mass350.11
IUPAC NameN-[(E)-1-benzothiophen-3-ylmethylideneamino]-4-(3-methylphenyl)-4-oxobutanamide
SMILESCc1cccc(C(=O)CCC(=O)N/N=C/c2csc3ccccc23)c1
InChIInChI=1S/C20H18N2O2S/c1-14-5-4-6-15(11-14)18(23)9-10-20(24)22-21-12-16-13-25-19-8-3-2-7-17(16)19/h2-8,11-13H,9-10H2,1H3,(H,22,24)/b21-12+
InChIKeyXXYDKSFWSLQCCU-CIAFOILYSA-N
XLogP4.32
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-benzothiophen-3-ylmethylideneamino]-2-formamidoacetamide
CID 144580210
N-[2-[(2E)-2-(1-benzothiophen-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-3-methoxybenzamide
CID 73332611
N-[(E)-1H-indol-3-ylmethylideneamino]-4-(4-methylphenyl)-4-oxobutanamide
CID 172933261
N-[2-[2-(1-benzothiophen-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-4-phenylbenzamide
CID 123605204
N-[2-[2-(1-benzothiophen-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-4-bromobenzamide
CID 123741387
N-[2-[(2E)-2-(1-benzothiophen-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide;ethane
CID 144580150
N-[(E)-naphthalen-1-ylmethylideneamino]-N'-[(Z)-naphthalen-1-ylmethylideneamino]butanediamide
CID 92959506
N-[(3-methylphenyl)methyl]-4-oxo-4-phenylbutanamide
CID 33278184
N-benzyl-N'-[(3-methylphenyl)methylideneamino]butanediamide
CID 3285949
N'-[(2-hydroxyphenyl)methylideneamino]-N-(3-methylphenyl)butanediamide
CID 3656052
N-[2-[2-(1-benzothiophen-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-6-methoxynaphthalene-2-carboxamide
CID 123382961
N-[2-[2-(1-benzothiophen-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-4-propan-2-yloxybenzamide
CID 123707626

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-benzothiophen-3-ylmethylideneamino]-4-(3-methylphenyl)-4-oxobutanamide?
The IUPAC name of N-[(E)-1-benzothiophen-3-ylmethylideneamino]-4-(3-methylphenyl)-4-oxobutanamide (CID 172959429) is N-[(E)-1-benzothiophen-3-ylmethylideneamino]-4-(3-methylphenyl)-4-oxobutanamide.
What is the SMILES notation for N-[(E)-1-benzothiophen-3-ylmethylideneamino]-4-(3-methylphenyl)-4-oxobutanamide?
The canonical SMILES for N-[(E)-1-benzothiophen-3-ylmethylideneamino]-4-(3-methylphenyl)-4-oxobutanamide is Cc1cccc(C(=O)CCC(=O)N/N=C/c2csc3ccccc23)c1.
What is the InChIKey of N-[(E)-1-benzothiophen-3-ylmethylideneamino]-4-(3-methylphenyl)-4-oxobutanamide?
The InChIKey is XXYDKSFWSLQCCU-CIAFOILYSA-N. The full InChI is InChI=1S/C20H18N2O2S/c1-14-5-4-6-15(11-14)18(23)9-10-20(24)22-21-12-16-13-25-19-8-3-2-7-17(16)19/h2-8,11-13H,9-10H2,1H3,(H,22,24)/b21-12+.
What are the key properties of N-[(E)-1-benzothiophen-3-ylmethylideneamino]-4-(3-methylphenyl)-4-oxobutanamide?
N-[(E)-1-benzothiophen-3-ylmethylideneamino]-4-(3-methylphenyl)-4-oxobutanamide has a molecular weight of 350.44 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-benzothiophen-3-ylmethylideneamino]-4-(3-methylphenyl)-4-oxobutanamide is sourced from PubChem (CID 172959429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).