4-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]-3-methoxyaniline

C15H15NO3S2 — CID 79836522

IUPAC4-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]-3-methoxyaniline
SMILESCOc1cc(N)ccc1SC1CS(=O)(=O)c2ccccc21
InChIInChI=1S/C15H15NO3S2/c1-19-12-8-10(16)6-7-13(12)20-14-9-21(17,18)15-5-3-2-4-11(14)15/h2-8,14H,9,16H2,1H3
InChIKeyBGLICOOONHVASH-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.90
Rot. Bonds3

About 4-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]-3-methoxyaniline

4-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]-3-methoxyaniline (PubChem CID 79836522) has the molecular formula C15H15NO3S2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 4-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]-3-methoxyaniline.

Molecular Properties

Compound Name4-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]-3-methoxyaniline
PubChem CID79836522
Molecular FormulaC15H15NO3S2
Molecular Weight321.42 g/mol
Exact Mass321.05
IUPAC Name4-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]-3-methoxyaniline
SMILESCOc1cc(N)ccc1SC1CS(=O)(=O)c2ccccc21
InChIInChI=1S/C15H15NO3S2/c1-19-12-8-10(16)6-7-13(12)20-14-9-21(17,18)15-5-3-2-4-11(14)15/h2-8,14H,9,16H2,1H3
InChIKeyBGLICOOONHVASH-UHFFFAOYSA-N
XLogP2.90
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]-3-methylaniline
CID 43638584
3-(2,5-dimethylphenyl)sulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 46912205
(3S)-3-phenylsulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 6934129
3-methoxy-4-(2-phenylcyclopropyl)sulfanylaniline
CID 116516626
(3S)-3-(4-chlorophenyl)sulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 6934120
4-(4-ethylcyclohexyl)sulfanyl-3-methoxyaniline
CID 79830615
2-[2-[(4-amino-2-methoxyphenyl)sulfanylmethyl]phenyl]acetic acid
CID 115461036
4-(4,5-dihydro-1,3-oxazol-5-yl)-3-methoxyaniline
CID 89240357
1,1-dioxo-2,3-dihydro-1-benzothiophene-3-carbaldehyde
CID 117199416
4-[(2-bromophenyl)methylsulfanyl]-3-methoxyaniline
CID 79822264
4-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-3-methoxyaniline
CID 79830533
2-(4-amino-2-methoxyphenyl)sulfanylpropanamide
CID 79822587

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]-3-methoxyaniline?
The IUPAC name of 4-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]-3-methoxyaniline (CID 79836522) is 4-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]-3-methoxyaniline.
What is the SMILES notation for 4-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]-3-methoxyaniline?
The canonical SMILES for 4-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]-3-methoxyaniline is COc1cc(N)ccc1SC1CS(=O)(=O)c2ccccc21.
What is the InChIKey of 4-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]-3-methoxyaniline?
The InChIKey is BGLICOOONHVASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3S2/c1-19-12-8-10(16)6-7-13(12)20-14-9-21(17,18)15-5-3-2-4-11(14)15/h2-8,14H,9,16H2,1H3.
What are the key properties of 4-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]-3-methoxyaniline?
4-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]-3-methoxyaniline has a molecular weight of 321.42 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]-3-methoxyaniline is sourced from PubChem (CID 79836522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).