1,1-dioxo-N-pent-4-ynyl-2,3-dihydro-1-benzothiophen-3-amine

C13H15NO2S — CID 114160013

IUPAC1,1-dioxo-N-pent-4-ynyl-2,3-dihydro-1-benzothiophen-3-amine
SMILESC#CCCCNC1CS(=O)(=O)c2ccccc21
InChIInChI=1S/C13H15NO2S/c1-2-3-6-9-14-12-10-17(15,16)13-8-5-4-7-11(12)13/h1,4-5,7-8,12,14H,3,6,9-10H2
InChIKeyONQDUASJALOATJ-UHFFFAOYSA-N
MW249.33 g/mol
LogP1.52
Rot. Bonds4

About 1,1-dioxo-N-pent-4-ynyl-2,3-dihydro-1-benzothiophen-3-amine

1,1-dioxo-N-pent-4-ynyl-2,3-dihydro-1-benzothiophen-3-amine (PubChem CID 114160013) has the molecular formula C13H15NO2S and a molecular weight of 249.33 g/mol. Its IUPAC name is 1,1-dioxo-N-pent-4-ynyl-2,3-dihydro-1-benzothiophen-3-amine.

Molecular Properties

Compound Name1,1-dioxo-N-pent-4-ynyl-2,3-dihydro-1-benzothiophen-3-amine
PubChem CID114160013
Molecular FormulaC13H15NO2S
Molecular Weight249.33 g/mol
Exact Mass249.08
IUPAC Name1,1-dioxo-N-pent-4-ynyl-2,3-dihydro-1-benzothiophen-3-amine
SMILESC#CCCCNC1CS(=O)(=O)c2ccccc21
InChIInChI=1S/C13H15NO2S/c1-2-3-6-9-14-12-10-17(15,16)13-8-5-4-7-11(12)13/h1,4-5,7-8,12,14H,3,6,9-10H2
InChIKeyONQDUASJALOATJ-UHFFFAOYSA-N
XLogP1.52
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,1-dioxo-N-pent-4-ynyl-2,3-dihydro-1-benzothiophen-3-amine with MolForge

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

Launch Full Analysis

Related Compounds

N-hex-5-ynyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 104925177
1,1-dioxo-N-(2-prop-2-ynylsulfanylethyl)-2,3-dihydro-1-benzothiophen-3-amine
CID 114187502
N-octyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 115567312
N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N',N'-dimethylpropane-1,3-diamine
CID 43522871
N-(3-morpholin-4-ylpropyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 43522982
N-(2-ethoxyethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 43590922
N-[2-(2-fluorophenyl)ethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 43522927
1,1-dioxo-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2,3-dihydro-1-benzothiophen-3-amine
CID 64531426
3-N-pent-4-ynyl-2,3-dihydro-1H-indene-1,3-diamine
CID 106220652
N-(cyclopentylmethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 43522988
N-pent-4-ynyl-2,3-dihydro-1H-inden-1-amine
CID 115724846
N-[(1-methylcyclopentyl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 63822577

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-pent-4-ynyl-2,3-dihydro-1-benzothiophen-3-amine?
The IUPAC name of 1,1-dioxo-N-pent-4-ynyl-2,3-dihydro-1-benzothiophen-3-amine (CID 114160013) is 1,1-dioxo-N-pent-4-ynyl-2,3-dihydro-1-benzothiophen-3-amine.
What is the SMILES notation for 1,1-dioxo-N-pent-4-ynyl-2,3-dihydro-1-benzothiophen-3-amine?
The canonical SMILES for 1,1-dioxo-N-pent-4-ynyl-2,3-dihydro-1-benzothiophen-3-amine is C#CCCCNC1CS(=O)(=O)c2ccccc21.
What is the InChIKey of 1,1-dioxo-N-pent-4-ynyl-2,3-dihydro-1-benzothiophen-3-amine?
The InChIKey is ONQDUASJALOATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-2-3-6-9-14-12-10-17(15,16)13-8-5-4-7-11(12)13/h1,4-5,7-8,12,14H,3,6,9-10H2.
What are the key properties of 1,1-dioxo-N-pent-4-ynyl-2,3-dihydro-1-benzothiophen-3-amine?
1,1-dioxo-N-pent-4-ynyl-2,3-dihydro-1-benzothiophen-3-amine has a molecular weight of 249.33 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-pent-4-ynyl-2,3-dihydro-1-benzothiophen-3-amine is sourced from PubChem (CID 114160013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).