N-[[1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)cyclopropyl]methyl]propan-1-amine

C15H21NO2S — CID 66024668

IUPACN-[[1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)cyclopropyl]methyl]propan-1-amine
SMILESCCCNCC1(C2CS(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C15H21NO2S/c1-2-9-16-11-15(7-8-15)13-10-19(17,18)14-6-4-3-5-12(13)14/h3-6,13,16H,2,7-11H2,1H3
InChIKeyVITSKOMYQLRIBE-UHFFFAOYSA-N
MW279.41 g/mol
LogP2.34
Rot. Bonds5

About N-[[1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)cyclopropyl]methyl]propan-1-amine

N-[[1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)cyclopropyl]methyl]propan-1-amine (PubChem CID 66024668) has the molecular formula C15H21NO2S and a molecular weight of 279.41 g/mol. Its IUPAC name is N-[[1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)cyclopropyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)cyclopropyl]methyl]propan-1-amine
PubChem CID66024668
Molecular FormulaC15H21NO2S
Molecular Weight279.41 g/mol
Exact Mass279.13
IUPAC NameN-[[1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)cyclopropyl]methyl]propan-1-amine
SMILESCCCNCC1(C2CS(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C15H21NO2S/c1-2-9-16-11-15(7-8-15)13-10-19(17,18)14-6-4-3-5-12(13)14/h3-6,13,16H,2,7-11H2,1H3
InChIKeyVITSKOMYQLRIBE-UHFFFAOYSA-N
XLogP2.34
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[[1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)cyclopropyl]methyl]propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)cyclopropyl]methyl]propan-1-amine?
The IUPAC name of N-[[1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)cyclopropyl]methyl]propan-1-amine (CID 66024668) is N-[[1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)cyclopropyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)cyclopropyl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)cyclopropyl]methyl]propan-1-amine is CCCNCC1(C2CS(=O)(=O)c3ccccc32)CC1.
What is the InChIKey of N-[[1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)cyclopropyl]methyl]propan-1-amine?
The InChIKey is VITSKOMYQLRIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-2-9-16-11-15(7-8-15)13-10-19(17,18)14-6-4-3-5-12(13)14/h3-6,13,16H,2,7-11H2,1H3.
What are the key properties of N-[[1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)cyclopropyl]methyl]propan-1-amine?
N-[[1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)cyclopropyl]methyl]propan-1-amine has a molecular weight of 279.41 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)cyclopropyl]methyl]propan-1-amine is sourced from PubChem (CID 66024668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).