2-(7-methoxy-1,1-dioxo-1-benzothiophen-3-yl)ethanamine

C11H13NO3S — CID 117197796

IUPAC2-(7-methoxy-1,1-dioxo-1-benzothiophen-3-yl)ethanamine
SMILESCOc1cccc2c1S(=O)(=O)C=C2CCN
InChIInChI=1S/C11H13NO3S/c1-15-10-4-2-3-9-8(5-6-12)7-16(13,14)11(9)10/h2-4,7H,5-6,12H2,1H3
InChIKeyURMHCYWJTIPQLI-UHFFFAOYSA-N
MW239.30 g/mol
LogP1.17
Rot. Bonds3

About 2-(7-methoxy-1,1-dioxo-1-benzothiophen-3-yl)ethanamine

2-(7-methoxy-1,1-dioxo-1-benzothiophen-3-yl)ethanamine (PubChem CID 117197796) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is 2-(7-methoxy-1,1-dioxo-1-benzothiophen-3-yl)ethanamine.

Molecular Properties

Compound Name2-(7-methoxy-1,1-dioxo-1-benzothiophen-3-yl)ethanamine
PubChem CID117197796
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name2-(7-methoxy-1,1-dioxo-1-benzothiophen-3-yl)ethanamine
SMILESCOc1cccc2c1S(=O)(=O)C=C2CCN
InChIInChI=1S/C11H13NO3S/c1-15-10-4-2-3-9-8(5-6-12)7-16(13,14)11(9)10/h2-4,7H,5-6,12H2,1H3
InChIKeyURMHCYWJTIPQLI-UHFFFAOYSA-N
XLogP1.17
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(7-methoxy-1,1-dioxo-1-benzothiophen-3-yl)propan-1-amine
CID 117197802
7-fluoro-3-[(2-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide
CID 117181295
3-(7-methoxy-1,1-dioxo-1-benzothiophen-2-yl)propan-1-amine
CID 117197061
2-(3-methoxy-2-methylsulfonylphenyl)ethanamine
CID 117330971
2-[2-(2,3-dimethoxyphenyl)phenyl]ethanamine;hydrochloride
CID 69173807
7-methoxy-1,1-dioxo-1,2-benzothiazol-3-one
CID 102084003
2-(2-methoxyphenyl)ethanamine;hydrochloride
CID 12626553
2-(2-bromo-3-methoxyphenyl)ethanamine
CID 83711367
2-(4-chloro-1,1-dioxo-1-benzothiophen-3-yl)ethanamine
CID 117119437
3-(4-methoxy-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine
CID 117194973
3-(2,6-dimethoxyphenyl)-3-methylbutan-1-amine
CID 116811364
2-[5-(2,3-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 62069714

Frequently Asked Questions

What is the IUPAC name of 2-(7-methoxy-1,1-dioxo-1-benzothiophen-3-yl)ethanamine?
The IUPAC name of 2-(7-methoxy-1,1-dioxo-1-benzothiophen-3-yl)ethanamine (CID 117197796) is 2-(7-methoxy-1,1-dioxo-1-benzothiophen-3-yl)ethanamine.
What is the SMILES notation for 2-(7-methoxy-1,1-dioxo-1-benzothiophen-3-yl)ethanamine?
The canonical SMILES for 2-(7-methoxy-1,1-dioxo-1-benzothiophen-3-yl)ethanamine is COc1cccc2c1S(=O)(=O)C=C2CCN.
What is the InChIKey of 2-(7-methoxy-1,1-dioxo-1-benzothiophen-3-yl)ethanamine?
The InChIKey is URMHCYWJTIPQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-15-10-4-2-3-9-8(5-6-12)7-16(13,14)11(9)10/h2-4,7H,5-6,12H2,1H3.
What are the key properties of 2-(7-methoxy-1,1-dioxo-1-benzothiophen-3-yl)ethanamine?
2-(7-methoxy-1,1-dioxo-1-benzothiophen-3-yl)ethanamine has a molecular weight of 239.30 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methoxy-1,1-dioxo-1-benzothiophen-3-yl)ethanamine is sourced from PubChem (CID 117197796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).