2-chloro-N-(4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)propanamide

C11H12ClNO2S — CID 146094918

IUPAC2-chloro-N-(4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)propanamide
SMILESCC(Cl)C(=O)NC1CCc2sccc2C1=O
InChIInChI=1S/C11H12ClNO2S/c1-6(12)11(15)13-8-2-3-9-7(10(8)14)4-5-16-9/h4-6,8H,2-3H2,1H3,(H,13,15)
InChIKeyWPOQYNDFTMFQPL-UHFFFAOYSA-N
MW257.74 g/mol
LogP1.99
Rot. Bonds2

About 2-chloro-N-(4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)propanamide

2-chloro-N-(4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)propanamide (PubChem CID 146094918) has the molecular formula C11H12ClNO2S and a molecular weight of 257.74 g/mol. Its IUPAC name is 2-chloro-N-(4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)propanamide.

Molecular Properties

Compound Name2-chloro-N-(4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)propanamide
PubChem CID146094918
Molecular FormulaC11H12ClNO2S
Molecular Weight257.74 g/mol
Exact Mass257.03
IUPAC Name2-chloro-N-(4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)propanamide
SMILESCC(Cl)C(=O)NC1CCc2sccc2C1=O
InChIInChI=1S/C11H12ClNO2S/c1-6(12)11(15)13-8-2-3-9-7(10(8)14)4-5-16-9/h4-6,8H,2-3H2,1H3,(H,13,15)
InChIKeyWPOQYNDFTMFQPL-UHFFFAOYSA-N
XLogP1.99
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 51.99
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 2-chloro-N-(4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)propanamide?
The IUPAC name of 2-chloro-N-(4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)propanamide (CID 146094918) is 2-chloro-N-(4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)propanamide.
What is the SMILES notation for 2-chloro-N-(4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)propanamide?
The canonical SMILES for 2-chloro-N-(4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)propanamide is CC(Cl)C(=O)NC1CCc2sccc2C1=O.
What is the InChIKey of 2-chloro-N-(4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)propanamide?
The InChIKey is WPOQYNDFTMFQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO2S/c1-6(12)11(15)13-8-2-3-9-7(10(8)14)4-5-16-9/h4-6,8H,2-3H2,1H3,(H,13,15).
What are the key properties of 2-chloro-N-(4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)propanamide?
2-chloro-N-(4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)propanamide has a molecular weight of 257.74 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)propanamide is sourced from PubChem (CID 146094918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).