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

C18H15NO3S — CID 916104

IUPACN-(4-methoxyphenyl)-N-[(Z)-(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-BOPFTXTBSA-N
MW325.39 g/mol
LogP3.88
Rot. Bonds3

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

N-(4-methoxyphenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide (PubChem CID 916104) has the molecular formula C18H15NO3S and a molecular weight of 325.39 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide
PubChem CID916104
Molecular FormulaC18H15NO3S
Molecular Weight325.39 g/mol
Exact Mass325.08
IUPAC NameN-(4-methoxyphenyl)-N-[(Z)-(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-BOPFTXTBSA-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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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide?
The IUPAC name of N-(4-methoxyphenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide (CID 916104) is N-(4-methoxyphenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide.
What is the SMILES notation for N-(4-methoxyphenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide?
The canonical SMILES for N-(4-methoxyphenyl)-N-[(Z)-(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-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide?
The InChIKey is VJWAUYXCVKTAJC-BOPFTXTBSA-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-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide?
N-(4-methoxyphenyl)-N-[(Z)-(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-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide is sourced from PubChem (CID 916104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).