N-[(5-acetylthiophen-3-yl)methyl]-2-chloroacetamide

C9H10ClNO2S — CID 827559

IUPACN-[(5-acetylthiophen-3-yl)methyl]-2-chloroacetamide
SMILESCC(=O)c1cc(CNC(=O)CCl)cs1
InChIInChI=1S/C9H10ClNO2S/c1-6(12)8-2-7(5-14-8)4-11-9(13)3-10/h2,5H,3-4H2,1H3,(H,11,13)
InChIKeyIWXDDYJQDZASRW-UHFFFAOYSA-N
MW231.70 g/mol
LogP1.81
Rot. Bonds4

About N-[(5-acetylthiophen-3-yl)methyl]-2-chloroacetamide

N-[(5-acetylthiophen-3-yl)methyl]-2-chloroacetamide (PubChem CID 827559) has the molecular formula C9H10ClNO2S and a molecular weight of 231.70 g/mol. Its IUPAC name is N-[(5-acetylthiophen-3-yl)methyl]-2-chloroacetamide.

Molecular Properties

Compound NameN-[(5-acetylthiophen-3-yl)methyl]-2-chloroacetamide
PubChem CID827559
Molecular FormulaC9H10ClNO2S
Molecular Weight231.70 g/mol
Exact Mass231.01
IUPAC NameN-[(5-acetylthiophen-3-yl)methyl]-2-chloroacetamide
SMILESCC(=O)c1cc(CNC(=O)CCl)cs1
InChIInChI=1S/C9H10ClNO2S/c1-6(12)8-2-7(5-14-8)4-11-9(13)3-10/h2,5H,3-4H2,1H3,(H,11,13)
InChIKeyIWXDDYJQDZASRW-UHFFFAOYSA-N
XLogP1.81
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.70
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5-acetylthiophen-3-yl)methyl]-2-chloroacetamide?
The IUPAC name of N-[(5-acetylthiophen-3-yl)methyl]-2-chloroacetamide (CID 827559) is N-[(5-acetylthiophen-3-yl)methyl]-2-chloroacetamide.
What is the SMILES notation for N-[(5-acetylthiophen-3-yl)methyl]-2-chloroacetamide?
The canonical SMILES for N-[(5-acetylthiophen-3-yl)methyl]-2-chloroacetamide is CC(=O)c1cc(CNC(=O)CCl)cs1.
What is the InChIKey of N-[(5-acetylthiophen-3-yl)methyl]-2-chloroacetamide?
The InChIKey is IWXDDYJQDZASRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO2S/c1-6(12)8-2-7(5-14-8)4-11-9(13)3-10/h2,5H,3-4H2,1H3,(H,11,13).
What are the key properties of N-[(5-acetylthiophen-3-yl)methyl]-2-chloroacetamide?
N-[(5-acetylthiophen-3-yl)methyl]-2-chloroacetamide has a molecular weight of 231.70 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-acetylthiophen-3-yl)methyl]-2-chloroacetamide is sourced from PubChem (CID 827559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).