N-(2-ethoxyethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine

C12H17NO3S — CID 43590922

IUPACN-(2-ethoxyethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
SMILESCCOCCNC1CS(=O)(=O)c2ccccc21
InChIInChI=1S/C12H17NO3S/c1-2-16-8-7-13-11-9-17(14,15)12-6-4-3-5-10(11)12/h3-6,11,13H,2,7-9H2,1H3
InChIKeyFVEAKWWOQMGJFQ-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.14
Rot. Bonds5

About N-(2-ethoxyethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine

N-(2-ethoxyethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine (PubChem CID 43590922) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is N-(2-ethoxyethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine.

Molecular Properties

Compound NameN-(2-ethoxyethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
PubChem CID43590922
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC NameN-(2-ethoxyethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
SMILESCCOCCNC1CS(=O)(=O)c2ccccc21
InChIInChI=1S/C12H17NO3S/c1-2-16-8-7-13-11-9-17(14,15)12-6-4-3-5-10(11)12/h3-6,11,13H,2,7-9H2,1H3
InChIKeyFVEAKWWOQMGJFQ-UHFFFAOYSA-N
XLogP1.14
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-(cyclopentylmethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 43522988
1,1-dioxo-N-pent-4-ynyl-2,3-dihydro-1-benzothiophen-3-amine
CID 114160013
N-(cyclohexylmethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 43522989
N-[2-(2-fluorophenyl)ethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 43522927
N-butan-2-yl-3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)amino]propanamide
CID 61022571
N-[2-(1-methylpyrazol-4-yl)ethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 80682562
N-[(1-methylcyclopentyl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 63822577
1,1-dioxo-N-(2-prop-2-ynylsulfanylethyl)-2,3-dihydro-1-benzothiophen-3-amine
CID 114187502
1,1-dioxo-N-propyl-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine
CID 43538900
N-(2-methyl-2-methylsulfonylpropyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 79559259

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine?
The IUPAC name of N-(2-ethoxyethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine (CID 43590922) is N-(2-ethoxyethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine.
What is the SMILES notation for N-(2-ethoxyethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine?
The canonical SMILES for N-(2-ethoxyethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine is CCOCCNC1CS(=O)(=O)c2ccccc21.
What is the InChIKey of N-(2-ethoxyethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine?
The InChIKey is FVEAKWWOQMGJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-2-16-8-7-13-11-9-17(14,15)12-6-4-3-5-10(11)12/h3-6,11,13H,2,7-9H2,1H3.
What are the key properties of N-(2-ethoxyethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine?
N-(2-ethoxyethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine has a molecular weight of 255.34 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine is sourced from PubChem (CID 43590922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).