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

C12H15NO3S — CID 117121401

IUPAC3-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)propan-1-amine
SMILESCOc1ccc2c(c1)C=C(CCCN)S2(=O)=O
InChIInChI=1S/C12H15NO3S/c1-16-10-4-5-12-9(7-10)8-11(3-2-6-13)17(12,14)15/h4-5,7-8H,2-3,6,13H2,1H3
InChIKeyFTZRGJUDBHPKLG-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.56
Rot. Bonds4

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

3-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)propan-1-amine (PubChem CID 117121401) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 3-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)propan-1-amine.

Molecular Properties

Compound Name3-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)propan-1-amine
PubChem CID117121401
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name3-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)propan-1-amine
SMILESCOc1ccc2c(c1)C=C(CCCN)S2(=O)=O
InChIInChI=1S/C12H15NO3S/c1-16-10-4-5-12-9(7-10)8-11(3-2-6-13)17(12,14)15/h4-5,7-8H,2-3,6,13H2,1H3
InChIKeyFTZRGJUDBHPKLG-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

1-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)-N-methylpropan-2-amine
CID 117195321
3-(7-methoxy-1,1-dioxo-1-benzothiophen-2-yl)propan-1-amine
CID 117197061
1-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)ethanone
CID 117121405
methyl 2-amino-2-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)acetate
CID 115072102
3-(2-bromo-4-methoxyphenyl)propan-1-amine
CID 82622371
3-(4-methoxyphenyl)propan-1-amine;hydrochloride
CID 3029814
2-(6-methoxy-1,1-dioxo-1-benzothiophen-3-yl)ethanamine
CID 117122044
5-(2-fluoro-4-methoxyphenyl)pentan-1-amine
CID 65305702
(5-chloro-1,1-dioxo-1-benzothiophen-2-yl)methanol
CID 117121311
4-(5-methoxy-2-methylphenyl)butan-1-amine
CID 66581549
2-(7-methoxy-3,4-dihydronaphthalen-2-yl)ethanamine
CID 83832198
10-(4-methoxyphenyl)decan-1-amine
CID 70566558

Frequently Asked Questions

What is the IUPAC name of 3-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)propan-1-amine?
The IUPAC name of 3-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)propan-1-amine (CID 117121401) is 3-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)propan-1-amine.
What is the SMILES notation for 3-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)propan-1-amine?
The canonical SMILES for 3-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)propan-1-amine is COc1ccc2c(c1)C=C(CCCN)S2(=O)=O.
What is the InChIKey of 3-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)propan-1-amine?
The InChIKey is FTZRGJUDBHPKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-16-10-4-5-12-9(7-10)8-11(3-2-6-13)17(12,14)15/h4-5,7-8H,2-3,6,13H2,1H3.
What are the key properties of 3-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)propan-1-amine?
3-(5-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-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)propan-1-amine is sourced from PubChem (CID 117121401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).