3-(4-methoxy-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine

C13H17NO3S — CID 117194973

IUPAC3-(4-methoxy-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine
SMILESCNCCCC1=CS(=O)(=O)c2cccc(OC)c21
InChIInChI=1S/C13H17NO3S/c1-14-8-4-5-10-9-18(15,16)12-7-3-6-11(17-2)13(10)12/h3,6-7,9,14H,4-5,8H2,1-2H3
InChIKeyPXXJBOHWVBMCHS-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.82
Rot. Bonds5

About 3-(4-methoxy-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine

3-(4-methoxy-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine (PubChem CID 117194973) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 3-(4-methoxy-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-(4-methoxy-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine
PubChem CID117194973
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name3-(4-methoxy-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine
SMILESCNCCCC1=CS(=O)(=O)c2cccc(OC)c21
InChIInChI=1S/C13H17NO3S/c1-14-8-4-5-10-9-18(15,16)12-7-3-6-11(17-2)13(10)12/h3,6-7,9,14H,4-5,8H2,1-2H3
InChIKeyPXXJBOHWVBMCHS-UHFFFAOYSA-N
XLogP1.82
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3-dimethoxyphenyl)-N-methylpropan-1-amine
CID 54776109
3-(2-chloro-6-methoxyphenyl)-N-methylpropan-1-amine
CID 84734799
3-(6-chloro-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine
CID 117196248
3-(5-bromo-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine
CID 117195547
3-(6-bromo-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine
CID 117196249
2,6-dimethoxy-N-[3-(methylamino)propyl]benzenesulfonamide
CID 120707297
2-(5-methoxy-1,1-dioxo-1-benzothiophen-3-yl)-N-methylethanamine
CID 117195650
3-(7-methoxy-1,1-dioxo-1-benzothiophen-3-yl)propan-1-amine
CID 117197802
2-(2-chloro-6-methoxyphenyl)-N-methylethanamine
CID 84669164
2-(2-methoxy-6-propan-2-yloxyphenyl)-N-methylethanamine
CID 117320466
N-methyl-3-(3-methyl-1,1-dioxo-1-benzothiophen-7-yl)propan-1-amine
CID 117205341
N-methyl-3-(2-methyl-1,1-dioxo-1-benzothiophen-4-yl)propan-1-amine
CID 117204313

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine?
The IUPAC name of 3-(4-methoxy-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine (CID 117194973) is 3-(4-methoxy-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine.
What is the SMILES notation for 3-(4-methoxy-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine?
The canonical SMILES for 3-(4-methoxy-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine is CNCCCC1=CS(=O)(=O)c2cccc(OC)c21.
What is the InChIKey of 3-(4-methoxy-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine?
The InChIKey is PXXJBOHWVBMCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-14-8-4-5-10-9-18(15,16)12-7-3-6-11(17-2)13(10)12/h3,6-7,9,14H,4-5,8H2,1-2H3.
What are the key properties of 3-(4-methoxy-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine?
3-(4-methoxy-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine has a molecular weight of 267.35 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine is sourced from PubChem (CID 117194973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).