1-(5-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propan-2-amine

C12H17NO3S — CID 117201327

IUPAC1-(5-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propan-2-amine
SMILESCOc1ccc2c(c1)CC(CC(C)N)S2(=O)=O
InChIInChI=1S/C12H17NO3S/c1-8(13)5-11-7-9-6-10(16-2)3-4-12(9)17(11,14)15/h3-4,6,8,11H,5,7,13H2,1-2H3
InChIKeyQPUJSESZEJXGRY-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.13
Rot. Bonds3

About 1-(5-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propan-2-amine

1-(5-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propan-2-amine (PubChem CID 117201327) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 1-(5-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propan-2-amine.

Molecular Properties

Compound Name1-(5-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propan-2-amine
PubChem CID117201327
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name1-(5-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propan-2-amine
SMILESCOc1ccc2c(c1)CC(CC(C)N)S2(=O)=O
InChIInChI=1S/C12H17NO3S/c1-8(13)5-11-7-9-6-10(16-2)3-4-12(9)17(11,14)15/h3-4,6,8,11H,5,7,13H2,1-2H3
InChIKeyQPUJSESZEJXGRY-UHFFFAOYSA-N
XLogP1.13
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propan-2-ol
CID 117201306
1-(1-ethyl-5-methoxy-2,3-dihydroindol-2-yl)propan-2-amine
CID 117201525
2-ethyl-6-methoxy-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide
CID 84630075
2-(5-methoxy-2,3-dihydro-1-benzofuran-2-yl)acetamide
CID 121345070
4-amino-1-(7-methoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one
CID 120563732
(2S)-1-(4-methoxyphenoxy)propan-2-amine
CID 7263362
(5-methoxy-2,3-dihydro-1-benzofuran-2-yl)methanol
CID 23244646
2-butan-2-ylsulfonyl-4-methoxyaniline
CID 81207556
4-methoxy-7λ6-thiabicyclo[4.2.0]octa-1(6),2,4-triene 7,7-dioxide
CID 70427650
ethyl 2-hydroxy-2-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetate
CID 113325923
N-ethyl-5-methoxy-N-methyl-2,3-dihydro-1H-inden-2-amine
CID 23397076
4-(2,5-dimethoxyphenyl)pentan-2-amine
CID 64720069

Frequently Asked Questions

What is the IUPAC name of 1-(5-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propan-2-amine?
The IUPAC name of 1-(5-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propan-2-amine (CID 117201327) is 1-(5-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propan-2-amine.
What is the SMILES notation for 1-(5-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propan-2-amine?
The canonical SMILES for 1-(5-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propan-2-amine is COc1ccc2c(c1)CC(CC(C)N)S2(=O)=O.
What is the InChIKey of 1-(5-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propan-2-amine?
The InChIKey is QPUJSESZEJXGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-8(13)5-11-7-9-6-10(16-2)3-4-12(9)17(11,14)15/h3-4,6,8,11H,5,7,13H2,1-2H3.
What are the key properties of 1-(5-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propan-2-amine?
1-(5-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propan-2-amine has a molecular weight of 255.34 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propan-2-amine is sourced from PubChem (CID 117201327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).