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

C12H15NO3S — CID 117197061

IUPAC3-(7-methoxy-1,1-dioxo-1-benzothiophen-2-yl)propan-1-amine
SMILESCOc1cccc2c1S(=O)(=O)C(CCCN)=C2
InChIInChI=1S/C12H15NO3S/c1-16-11-6-2-4-9-8-10(5-3-7-13)17(14,15)12(9)11/h2,4,6,8H,3,5,7,13H2,1H3
InChIKeyQCTASWPLQJZPIH-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.56
Rot. Bonds4

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

3-(7-methoxy-1,1-dioxo-1-benzothiophen-2-yl)propan-1-amine (PubChem CID 117197061) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 3-(7-methoxy-1,1-dioxo-1-benzothiophen-2-yl)propan-1-amine.

Molecular Properties

Compound Name3-(7-methoxy-1,1-dioxo-1-benzothiophen-2-yl)propan-1-amine
PubChem CID117197061
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name3-(7-methoxy-1,1-dioxo-1-benzothiophen-2-yl)propan-1-amine
SMILESCOc1cccc2c1S(=O)(=O)C(CCCN)=C2
InChIInChI=1S/C12H15NO3S/c1-16-11-6-2-4-9-8-10(5-3-7-13)17(14,15)12(9)11/h2,4,6,8H,3,5,7,13H2,1H3
InChIKeyQCTASWPLQJZPIH-UHFFFAOYSA-N
XLogP1.56
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.56
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
3-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)propan-1-amine
CID 117121401
2-(7-bromo-1,1-dioxo-1-benzothiophen-2-yl)ethanamine
CID 117196774
2-(7-methoxy-1,1-dioxo-1-benzothiophen-3-yl)ethanamine
CID 117197796
3-(7-fluoro-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid
CID 117196795
3-(2,6-dimethoxyphenoxy)propan-1-amine
CID 14025832
2-(7-methoxy-1H-inden-2-yl)ethanamine
CID 83829252
3-(3-methoxythiophen-2-yl)propan-1-amine
CID 170868166
7-fluoro-2-[(4-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide
CID 117183055
3-[2-(3,4-dimethoxyphenyl)phenyl]propan-1-amine
CID 69397139
3-(5-fluoro-2-methoxyphenyl)propan-1-amine
CID 55267312
3-(7-methoxy-1,2-dimethylindol-3-yl)propan-1-amine
CID 82495855

Frequently Asked Questions

What is the IUPAC name of 3-(7-methoxy-1,1-dioxo-1-benzothiophen-2-yl)propan-1-amine?
The IUPAC name of 3-(7-methoxy-1,1-dioxo-1-benzothiophen-2-yl)propan-1-amine (CID 117197061) is 3-(7-methoxy-1,1-dioxo-1-benzothiophen-2-yl)propan-1-amine.
What is the SMILES notation for 3-(7-methoxy-1,1-dioxo-1-benzothiophen-2-yl)propan-1-amine?
The canonical SMILES for 3-(7-methoxy-1,1-dioxo-1-benzothiophen-2-yl)propan-1-amine is COc1cccc2c1S(=O)(=O)C(CCCN)=C2.
What is the InChIKey of 3-(7-methoxy-1,1-dioxo-1-benzothiophen-2-yl)propan-1-amine?
The InChIKey is QCTASWPLQJZPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-16-11-6-2-4-9-8-10(5-3-7-13)17(14,15)12(9)11/h2,4,6,8H,3,5,7,13H2,1H3.
What are the key properties of 3-(7-methoxy-1,1-dioxo-1-benzothiophen-2-yl)propan-1-amine?
3-(7-methoxy-1,1-dioxo-1-benzothiophen-2-yl)propan-1-amine has a molecular weight of 253.32 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-methoxy-1,1-dioxo-1-benzothiophen-2-yl)propan-1-amine is sourced from PubChem (CID 117197061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).