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

C18H14ClNO2S — CID 122632330

IUPACN-(2-chloro-4-methylphenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide
SMILESCC(=O)N(/C=C1\Sc2ccccc2C1=O)c1ccc(C)cc1Cl
InChIInChI=1S/C18H14ClNO2S/c1-11-7-8-15(14(19)9-11)20(12(2)21)10-17-18(22)13-5-3-4-6-16(13)23-17/h3-10H,1-2H3/b17-10-
InChIKeyWGSZRNFTTKRAKV-YVLHZVERSA-N
MW343.84 g/mol
LogP4.83
Rot. Bonds2

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

N-(2-chloro-4-methylphenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide (PubChem CID 122632330) has the molecular formula C18H14ClNO2S and a molecular weight of 343.84 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide.

Molecular Properties

Compound NameN-(2-chloro-4-methylphenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide
PubChem CID122632330
Molecular FormulaC18H14ClNO2S
Molecular Weight343.84 g/mol
Exact Mass343.04
IUPAC NameN-(2-chloro-4-methylphenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide
SMILESCC(=O)N(/C=C1\Sc2ccccc2C1=O)c1ccc(C)cc1Cl
InChIInChI=1S/C18H14ClNO2S/c1-11-7-8-15(14(19)9-11)20(12(2)21)10-17-18(22)13-5-3-4-6-16(13)23-17/h3-10H,1-2H3/b17-10-
InChIKeyWGSZRNFTTKRAKV-YVLHZVERSA-N
XLogP4.83
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.84
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2-chloro-4-methylphenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide?
The IUPAC name of N-(2-chloro-4-methylphenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide (CID 122632330) is N-(2-chloro-4-methylphenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide.
What is the SMILES notation for N-(2-chloro-4-methylphenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide?
The canonical SMILES for N-(2-chloro-4-methylphenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide is CC(=O)N(/C=C1\Sc2ccccc2C1=O)c1ccc(C)cc1Cl.
What is the InChIKey of N-(2-chloro-4-methylphenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide?
The InChIKey is WGSZRNFTTKRAKV-YVLHZVERSA-N. The full InChI is InChI=1S/C18H14ClNO2S/c1-11-7-8-15(14(19)9-11)20(12(2)21)10-17-18(22)13-5-3-4-6-16(13)23-17/h3-10H,1-2H3/b17-10-.
What are the key properties of N-(2-chloro-4-methylphenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide?
N-(2-chloro-4-methylphenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide has a molecular weight of 343.84 g/mol, XLogP of 4.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methylphenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]acetamide is sourced from PubChem (CID 122632330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).