N-methyl-N-[(3-oxo-1-benzothiophen-2-ylidene)methyl]propanamide

C13H13NO2S — CID 5227101

IUPACN-methyl-N-[(3-oxo-1-benzothiophen-2-ylidene)methyl]propanamide
SMILESCCC(=O)N(C)C=C1Sc2ccccc2C1=O
InChIInChI=1S/C13H13NO2S/c1-3-12(15)14(2)8-11-13(16)9-6-4-5-7-10(9)17-11/h4-8H,3H2,1-2H3
InChIKeyGRUBXNOZRDXRIR-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.68
Rot. Bonds2

About N-methyl-N-[(3-oxo-1-benzothiophen-2-ylidene)methyl]propanamide

N-methyl-N-[(3-oxo-1-benzothiophen-2-ylidene)methyl]propanamide (PubChem CID 5227101) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is N-methyl-N-[(3-oxo-1-benzothiophen-2-ylidene)methyl]propanamide.

Molecular Properties

Compound NameN-methyl-N-[(3-oxo-1-benzothiophen-2-ylidene)methyl]propanamide
PubChem CID5227101
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC NameN-methyl-N-[(3-oxo-1-benzothiophen-2-ylidene)methyl]propanamide
SMILESCCC(=O)N(C)C=C1Sc2ccccc2C1=O
InChIInChI=1S/C13H13NO2S/c1-3-12(15)14(2)8-11-13(16)9-6-4-5-7-10(9)17-11/h4-8H,3H2,1-2H3
InChIKeyGRUBXNOZRDXRIR-UHFFFAOYSA-N
XLogP2.68
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.68
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-methyl-N-[(3-oxo-1-benzothiophen-2-ylidene)methyl]propanamide?
The IUPAC name of N-methyl-N-[(3-oxo-1-benzothiophen-2-ylidene)methyl]propanamide (CID 5227101) is N-methyl-N-[(3-oxo-1-benzothiophen-2-ylidene)methyl]propanamide.
What is the SMILES notation for N-methyl-N-[(3-oxo-1-benzothiophen-2-ylidene)methyl]propanamide?
The canonical SMILES for N-methyl-N-[(3-oxo-1-benzothiophen-2-ylidene)methyl]propanamide is CCC(=O)N(C)C=C1Sc2ccccc2C1=O.
What is the InChIKey of N-methyl-N-[(3-oxo-1-benzothiophen-2-ylidene)methyl]propanamide?
The InChIKey is GRUBXNOZRDXRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S/c1-3-12(15)14(2)8-11-13(16)9-6-4-5-7-10(9)17-11/h4-8H,3H2,1-2H3.
What are the key properties of N-methyl-N-[(3-oxo-1-benzothiophen-2-ylidene)methyl]propanamide?
N-methyl-N-[(3-oxo-1-benzothiophen-2-ylidene)methyl]propanamide has a molecular weight of 247.32 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(3-oxo-1-benzothiophen-2-ylidene)methyl]propanamide is sourced from PubChem (CID 5227101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).