N-(4-methoxyphenyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine

C15H15NO3S — CID 43522812

IUPACN-(4-methoxyphenyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
SMILESCOc1ccc(NC2CS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C15H15NO3S/c1-19-12-8-6-11(7-9-12)16-14-10-20(17,18)15-5-3-2-4-13(14)15/h2-9,14,16H,10H2,1H3
InChIKeyCBJCGGQPVXAOLA-UHFFFAOYSA-N
MW289.36 g/mol
LogP2.64
Rot. Bonds3

About N-(4-methoxyphenyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine

N-(4-methoxyphenyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine (PubChem CID 43522812) has the molecular formula C15H15NO3S and a molecular weight of 289.36 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
PubChem CID43522812
Molecular FormulaC15H15NO3S
Molecular Weight289.36 g/mol
Exact Mass289.08
IUPAC NameN-(4-methoxyphenyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
SMILESCOc1ccc(NC2CS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C15H15NO3S/c1-19-12-8-6-11(7-9-12)16-14-10-20(17,18)15-5-3-2-4-13(14)15/h2-9,14,16H,10H2,1H3
InChIKeyCBJCGGQPVXAOLA-UHFFFAOYSA-N
XLogP2.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(3-methoxyphenyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 43522877
N-(4-fluorophenyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 43522853
N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-6-methoxypyridin-3-amine
CID 43522838
4-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)amino]benzamide
CID 43522924
N-(4-bromo-3-fluorophenyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 65435149
N-(3-ethynylphenyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 43522940
4-(4-methoxyphenyl)-3,4-dihydro-2H-thiochromene 1,1-dioxide
CID 177472438
N-[(3aS,6aR)-5-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 128884981
N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-1,3-dimethylpyrazol-4-amine
CID 102804742
N-cyclopentyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 43522825
N-(2-ethoxyethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 43590922
N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-1,3-thiazol-2-amine
CID 43522817

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine?
The IUPAC name of N-(4-methoxyphenyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine (CID 43522812) is N-(4-methoxyphenyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine.
What is the SMILES notation for N-(4-methoxyphenyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine?
The canonical SMILES for N-(4-methoxyphenyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine is COc1ccc(NC2CS(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine?
The InChIKey is CBJCGGQPVXAOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3S/c1-19-12-8-6-11(7-9-12)16-14-10-20(17,18)15-5-3-2-4-13(14)15/h2-9,14,16H,10H2,1H3.
What are the key properties of N-(4-methoxyphenyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine?
N-(4-methoxyphenyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine has a molecular weight of 289.36 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine is sourced from PubChem (CID 43522812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).