3-(2-benzothiophen-1-yl)-2-methyl-3-oxopropanamide

C12H11NO2S — CID 91066241

IUPAC3-(2-benzothiophen-1-yl)-2-methyl-3-oxopropanamide
SMILESCC(C(N)=O)C(=O)c1scc2ccccc12
InChIInChI=1S/C12H11NO2S/c1-7(12(13)15)10(14)11-9-5-3-2-4-8(9)6-16-11/h2-7H,1H3,(H2,13,15)
InChIKeyPXIIWZXDHRMVDP-UHFFFAOYSA-N
MW233.29 g/mol
LogP2.21
Rot. Bonds3

About 3-(2-benzothiophen-1-yl)-2-methyl-3-oxopropanamide

3-(2-benzothiophen-1-yl)-2-methyl-3-oxopropanamide (PubChem CID 91066241) has the molecular formula C12H11NO2S and a molecular weight of 233.29 g/mol. Its IUPAC name is 3-(2-benzothiophen-1-yl)-2-methyl-3-oxopropanamide.

Molecular Properties

Compound Name3-(2-benzothiophen-1-yl)-2-methyl-3-oxopropanamide
PubChem CID91066241
Molecular FormulaC12H11NO2S
Molecular Weight233.29 g/mol
Exact Mass233.05
IUPAC Name3-(2-benzothiophen-1-yl)-2-methyl-3-oxopropanamide
SMILESCC(C(N)=O)C(=O)c1scc2ccccc12
InChIInChI=1S/C12H11NO2S/c1-7(12(13)15)10(14)11-9-5-3-2-4-8(9)6-16-11/h2-7H,1H3,(H2,13,15)
InChIKeyPXIIWZXDHRMVDP-UHFFFAOYSA-N
XLogP2.21
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-benzothiophen-1-yl)-2-methyl-3-oxopropanamide?
The IUPAC name of 3-(2-benzothiophen-1-yl)-2-methyl-3-oxopropanamide (CID 91066241) is 3-(2-benzothiophen-1-yl)-2-methyl-3-oxopropanamide.
What is the SMILES notation for 3-(2-benzothiophen-1-yl)-2-methyl-3-oxopropanamide?
The canonical SMILES for 3-(2-benzothiophen-1-yl)-2-methyl-3-oxopropanamide is CC(C(N)=O)C(=O)c1scc2ccccc12.
What is the InChIKey of 3-(2-benzothiophen-1-yl)-2-methyl-3-oxopropanamide?
The InChIKey is PXIIWZXDHRMVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2S/c1-7(12(13)15)10(14)11-9-5-3-2-4-8(9)6-16-11/h2-7H,1H3,(H2,13,15).
What are the key properties of 3-(2-benzothiophen-1-yl)-2-methyl-3-oxopropanamide?
3-(2-benzothiophen-1-yl)-2-methyl-3-oxopropanamide has a molecular weight of 233.29 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-benzothiophen-1-yl)-2-methyl-3-oxopropanamide is sourced from PubChem (CID 91066241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).