2-methoxy-5-[(E)-2-(4-methoxy-1-benzothiophen-6-yl)ethenyl]aniline;hydrochloride

C18H18ClNO2S — CID 25131182

IUPAC2-methoxy-5-[(E)-2-(4-methoxy-1-benzothiophen-6-yl)ethenyl]aniline;hydrochloride
SMILESCOc1ccc(/C=C/c2cc(OC)c3ccsc3c2)cc1N.Cl
InChIInChI=1S/C18H17NO2S.ClH/c1-20-16-6-5-12(9-15(16)19)3-4-13-10-17(21-2)14-7-8-22-18(14)11-13;/h3-11H,19H2,1-2H3;1H/b4-3+;
InChIKeyNHOUSLDMCXHZNL-BJILWQEISA-N
MW347.87 g/mol
LogP5.09
Rot. Bonds4

About 2-methoxy-5-[(E)-2-(4-methoxy-1-benzothiophen-6-yl)ethenyl]aniline;hydrochloride

2-methoxy-5-[(E)-2-(4-methoxy-1-benzothiophen-6-yl)ethenyl]aniline;hydrochloride (PubChem CID 25131182) has the molecular formula C18H18ClNO2S and a molecular weight of 347.87 g/mol. Its IUPAC name is 2-methoxy-5-[(E)-2-(4-methoxy-1-benzothiophen-6-yl)ethenyl]aniline;hydrochloride.

Molecular Properties

Compound Name2-methoxy-5-[(E)-2-(4-methoxy-1-benzothiophen-6-yl)ethenyl]aniline;hydrochloride
PubChem CID25131182
Molecular FormulaC18H18ClNO2S
Molecular Weight347.87 g/mol
Exact Mass347.07
IUPAC Name2-methoxy-5-[(E)-2-(4-methoxy-1-benzothiophen-6-yl)ethenyl]aniline;hydrochloride
SMILESCOc1ccc(/C=C/c2cc(OC)c3ccsc3c2)cc1N.Cl
InChIInChI=1S/C18H17NO2S.ClH/c1-20-16-6-5-12(9-15(16)19)3-4-13-10-17(21-2)14-7-8-22-18(14)11-13;/h3-11H,19H2,1-2H3;1H/b4-3+;
InChIKeyNHOUSLDMCXHZNL-BJILWQEISA-N
XLogP5.09
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.87
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]aniline
CID 53415045
2-methoxy-5-[(Z)-prop-1-enyl]aniline
CID 45052602
2-methoxy-5-prop-1-enylaniline
CID 853489
2-methyl-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline
CID 19688317
N-(3-amino-4-methoxyphenyl)sulfanyl-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline
CID 145072245
5-[(Z)-2-(3-ethoxy-5-methoxyphenyl)ethenyl]-2-methoxyaniline;hydrochloride
CID 25050180
(E)-3-(3-amino-4-methoxyphenyl)-N-[4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359458
2-methoxy-5-[(E)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]aniline
CID 6311286
6-amino-4-methoxy-1-benzothiophen-5-ol
CID 84666228
3-(3-amino-4-methoxyphenyl)prop-2-en-1-ol
CID 66664968
5,6-dimethoxy-4-methyl-1-benzothiophene
CID 131080478
5-[(Z)-2-(3,4-dimethoxyphenyl)ethenyl]-2,3-dimethoxyphenol
CID 5386528

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[(E)-2-(4-methoxy-1-benzothiophen-6-yl)ethenyl]aniline;hydrochloride?
The IUPAC name of 2-methoxy-5-[(E)-2-(4-methoxy-1-benzothiophen-6-yl)ethenyl]aniline;hydrochloride (CID 25131182) is 2-methoxy-5-[(E)-2-(4-methoxy-1-benzothiophen-6-yl)ethenyl]aniline;hydrochloride.
What is the SMILES notation for 2-methoxy-5-[(E)-2-(4-methoxy-1-benzothiophen-6-yl)ethenyl]aniline;hydrochloride?
The canonical SMILES for 2-methoxy-5-[(E)-2-(4-methoxy-1-benzothiophen-6-yl)ethenyl]aniline;hydrochloride is COc1ccc(/C=C/c2cc(OC)c3ccsc3c2)cc1N.Cl.
What is the InChIKey of 2-methoxy-5-[(E)-2-(4-methoxy-1-benzothiophen-6-yl)ethenyl]aniline;hydrochloride?
The InChIKey is NHOUSLDMCXHZNL-BJILWQEISA-N. The full InChI is InChI=1S/C18H17NO2S.ClH/c1-20-16-6-5-12(9-15(16)19)3-4-13-10-17(21-2)14-7-8-22-18(14)11-13;/h3-11H,19H2,1-2H3;1H/b4-3+;.
What are the key properties of 2-methoxy-5-[(E)-2-(4-methoxy-1-benzothiophen-6-yl)ethenyl]aniline;hydrochloride?
2-methoxy-5-[(E)-2-(4-methoxy-1-benzothiophen-6-yl)ethenyl]aniline;hydrochloride has a molecular weight of 347.87 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[(E)-2-(4-methoxy-1-benzothiophen-6-yl)ethenyl]aniline;hydrochloride is sourced from PubChem (CID 25131182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).