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

C16H13NO2S — CID 43522940

IUPACN-(3-ethynylphenyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
SMILESC#Cc1cccc(NC2CS(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C16H13NO2S/c1-2-12-6-5-7-13(10-12)17-15-11-20(18,19)16-9-4-3-8-14(15)16/h1,3-10,15,17H,11H2
InChIKeyMVKBGFTUUVNNLT-UHFFFAOYSA-N
MW283.35 g/mol
LogP2.61
Rot. Bonds2

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

N-(3-ethynylphenyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine (PubChem CID 43522940) has the molecular formula C16H13NO2S and a molecular weight of 283.35 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
PubChem CID43522940
Molecular FormulaC16H13NO2S
Molecular Weight283.35 g/mol
Exact Mass283.07
IUPAC NameN-(3-ethynylphenyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
SMILESC#Cc1cccc(NC2CS(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C16H13NO2S/c1-2-12-6-5-7-13(10-12)17-15-11-20(18,19)16-9-4-3-8-14(15)16/h1,3-10,15,17H,11H2
InChIKeyMVKBGFTUUVNNLT-UHFFFAOYSA-N
XLogP2.61
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine?
The IUPAC name of N-(3-ethynylphenyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine (CID 43522940) is N-(3-ethynylphenyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine.
What is the SMILES notation for N-(3-ethynylphenyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine?
The canonical SMILES for N-(3-ethynylphenyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine is C#Cc1cccc(NC2CS(=O)(=O)c3ccccc32)c1.
What is the InChIKey of N-(3-ethynylphenyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine?
The InChIKey is MVKBGFTUUVNNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2S/c1-2-12-6-5-7-13(10-12)17-15-11-20(18,19)16-9-4-3-8-14(15)16/h1,3-10,15,17H,11H2.
What are the key properties of N-(3-ethynylphenyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine?
N-(3-ethynylphenyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine has a molecular weight of 283.35 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine is sourced from PubChem (CID 43522940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).