N-(4-methoxyphenyl)-N-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide

C18H15NO3S — CID 916103

IUPACN-(4-methoxyphenyl)-N-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide
SMILESCOc1ccc(N(/C=C2/Sc3ccccc3C2=O)C(C)=O)cc1
InChIInChI=1S/C18H15NO3S/c1-12(20)19(13-7-9-14(22-2)10-8-13)11-17-18(21)15-5-3-4-6-16(15)23-17/h3-11H,1-2H3/b17-11+
InChIKeyVJWAUYXCVKTAJC-GZTJUZNOSA-N
MW325.39 g/mol
LogP3.88
Rot. Bonds3

About N-(4-methoxyphenyl)-N-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide

N-(4-methoxyphenyl)-N-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide (PubChem CID 916103) has the molecular formula C18H15NO3S and a molecular weight of 325.39 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-N-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-N-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide
PubChem CID916103
Molecular FormulaC18H15NO3S
Molecular Weight325.39 g/mol
Exact Mass325.08
IUPAC NameN-(4-methoxyphenyl)-N-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide
SMILESCOc1ccc(N(/C=C2/Sc3ccccc3C2=O)C(C)=O)cc1
InChIInChI=1S/C18H15NO3S/c1-12(20)19(13-7-9-14(22-2)10-8-13)11-17-18(21)15-5-3-4-6-16(15)23-17/h3-11H,1-2H3/b17-11+
InChIKeyVJWAUYXCVKTAJC-GZTJUZNOSA-N
XLogP3.88
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_E(44)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-methoxyphenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide
CID 916104
N-(4-chlorophenyl)-N-[(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide
CID 3853969
N-(2-chloro-4-methylphenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide
CID 122632330
N-methyl-N-[(3-oxo-1-benzothiophen-2-ylidene)methyl]propanamide
CID 5227101
2-[(2,5-dimethoxyphenyl)methylidene]-1-benzothiophen-3-one
CID 2841148
[4-methyl-2-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] 4-methoxybenzoate
CID 3725228
N-(2,5-dichlorophenyl)-N-[(3-oxo-1-benzothiophen-2-ylidene)methyl]propanamide
CID 3462692
[2,6-dimethoxy-4-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] acetate
CID 1026998
(2Z)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-benzothiophen-3-one
CID 839991
methyl 4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]benzoate
CID 5116702
anisole;ethane;propan-2-one
CID 164986667
2-[2-methoxy-4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]acetic acid
CID 17311160

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-N-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide?
The IUPAC name of N-(4-methoxyphenyl)-N-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide (CID 916103) is N-(4-methoxyphenyl)-N-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide.
What is the SMILES notation for N-(4-methoxyphenyl)-N-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide?
The canonical SMILES for N-(4-methoxyphenyl)-N-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide is COc1ccc(N(/C=C2/Sc3ccccc3C2=O)C(C)=O)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-N-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide?
The InChIKey is VJWAUYXCVKTAJC-GZTJUZNOSA-N. The full InChI is InChI=1S/C18H15NO3S/c1-12(20)19(13-7-9-14(22-2)10-8-13)11-17-18(21)15-5-3-4-6-16(15)23-17/h3-11H,1-2H3/b17-11+.
What are the key properties of N-(4-methoxyphenyl)-N-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide?
N-(4-methoxyphenyl)-N-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide has a molecular weight of 325.39 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-N-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide is sourced from PubChem (CID 916103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).