[2-(3,4,5-trimethoxyphenyl)-1-benzothiophen-3-yl]methanamine

C18H19NO3S — CID 134865631

IUPAC[2-(3,4,5-trimethoxyphenyl)-1-benzothiophen-3-yl]methanamine
SMILESCOc1cc(-c2sc3ccccc3c2CN)cc(OC)c1OC
InChIInChI=1S/C18H19NO3S/c1-20-14-8-11(9-15(21-2)17(14)22-3)18-13(10-19)12-6-4-5-7-16(12)23-18/h4-9H,10,19H2,1-3H3
InChIKeyQPBJAJQDBGNVMC-UHFFFAOYSA-N
MW329.42 g/mol
LogP4.05
Rot. Bonds5

About [2-(3,4,5-trimethoxyphenyl)-1-benzothiophen-3-yl]methanamine

[2-(3,4,5-trimethoxyphenyl)-1-benzothiophen-3-yl]methanamine (PubChem CID 134865631) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is [2-(3,4,5-trimethoxyphenyl)-1-benzothiophen-3-yl]methanamine.

Molecular Properties

Compound Name[2-(3,4,5-trimethoxyphenyl)-1-benzothiophen-3-yl]methanamine
PubChem CID134865631
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name[2-(3,4,5-trimethoxyphenyl)-1-benzothiophen-3-yl]methanamine
SMILESCOc1cc(-c2sc3ccccc3c2CN)cc(OC)c1OC
InChIInChI=1S/C18H19NO3S/c1-20-14-8-11(9-15(21-2)17(14)22-3)18-13(10-19)12-6-4-5-7-16(12)23-18/h4-9H,10,19H2,1-3H3
InChIKeyQPBJAJQDBGNVMC-UHFFFAOYSA-N
XLogP4.05
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2-(3,4,5-trimethoxyphenyl)-1-benzothiophen-3-yl]pyrimidine
CID 154723415
2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole
CID 160986314
2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole
CID 627307
(3-phenyl-1-benzothiophen-2-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 50907273
1,2,3-trimethoxy-5-[2-phenyl-6-(3,4,5-trimethoxyphenyl)phenyl]benzene
CID 174734654
4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2-(3,4,5-trimethoxyphenyl)phenol
CID 10578755
[2,3-dimethoxy-5-(2-methyl-1H-indol-3-yl)phenyl]methanamine
CID 39225191
[5-(2-chlorophenyl)-2,3-dimethoxyphenyl]methanamine
CID 39224806
N-[(2-phenyl-1-benzothiophen-3-yl)methyl]acetamide
CID 16639892
2-(3,4,5-trimethoxyphenyl)quinazolin-4-amine
CID 67327308
2-[(3,4,5-trimethoxyphenyl)methyl]-1-benzothiophene-3-sulfonyl chloride
CID 22998421
1-(3,4,5-trimethoxyphenyl)naphthalen-2-ol
CID 102188168

Frequently Asked Questions

What is the IUPAC name of [2-(3,4,5-trimethoxyphenyl)-1-benzothiophen-3-yl]methanamine?
The IUPAC name of [2-(3,4,5-trimethoxyphenyl)-1-benzothiophen-3-yl]methanamine (CID 134865631) is [2-(3,4,5-trimethoxyphenyl)-1-benzothiophen-3-yl]methanamine.
What is the SMILES notation for [2-(3,4,5-trimethoxyphenyl)-1-benzothiophen-3-yl]methanamine?
The canonical SMILES for [2-(3,4,5-trimethoxyphenyl)-1-benzothiophen-3-yl]methanamine is COc1cc(-c2sc3ccccc3c2CN)cc(OC)c1OC.
What is the InChIKey of [2-(3,4,5-trimethoxyphenyl)-1-benzothiophen-3-yl]methanamine?
The InChIKey is QPBJAJQDBGNVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-20-14-8-11(9-15(21-2)17(14)22-3)18-13(10-19)12-6-4-5-7-16(12)23-18/h4-9H,10,19H2,1-3H3.
What are the key properties of [2-(3,4,5-trimethoxyphenyl)-1-benzothiophen-3-yl]methanamine?
[2-(3,4,5-trimethoxyphenyl)-1-benzothiophen-3-yl]methanamine has a molecular weight of 329.42 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4,5-trimethoxyphenyl)-1-benzothiophen-3-yl]methanamine is sourced from PubChem (CID 134865631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).