2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfanylmethyl]aniline

C19H23NO4S — CID 11996140

IUPAC2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfanylmethyl]aniline
SMILESCOc1cc(OC)c(/C=C/SCc2ccc(OC)c(N)c2)c(OC)c1
InChIInChI=1S/C19H23NO4S/c1-21-14-10-18(23-3)15(19(11-14)24-4)7-8-25-12-13-5-6-17(22-2)16(20)9-13/h5-11H,12,20H2,1-4H3/b8-7+
InChIKeyLWWZAJVFZHPISM-BQYQJAHWSA-N
MW361.46 g/mol
LogP4.21
Rot. Bonds8

About 2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfanylmethyl]aniline

2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfanylmethyl]aniline (PubChem CID 11996140) has the molecular formula C19H23NO4S and a molecular weight of 361.46 g/mol. Its IUPAC name is 2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfanylmethyl]aniline.

Molecular Properties

Compound Name2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfanylmethyl]aniline
PubChem CID11996140
Molecular FormulaC19H23NO4S
Molecular Weight361.46 g/mol
Exact Mass361.13
IUPAC Name2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfanylmethyl]aniline
SMILESCOc1cc(OC)c(/C=C/SCc2ccc(OC)c(N)c2)c(OC)c1
InChIInChI=1S/C19H23NO4S/c1-21-14-10-18(23-3)15(19(11-14)24-4)7-8-25-12-13-5-6-17(22-2)16(20)9-13/h5-11H,12,20H2,1-4H3/b8-7+
InChIKeyLWWZAJVFZHPISM-BQYQJAHWSA-N
XLogP4.21
TPSA62.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-methoxy-5-(((2,4,6-trimethoxystyryl)sulfonyl)methyl)aniline
CID 11486204
(E)-N-(3-Amino-4-methoxyphenyl)-2-(2,4,6-trimethoxyphenyl)ethenesulfonamide
CID 10309597
AC-7739 free base
CID 9796936
N-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]acetamide
CID 10025975
2,4-Dimethoxy-4''-amino-trans-stilbene
CID 49799655
AC-7739
CID 9798564
Cis-3,4',5-trimethoxy-3'-aminostilbene
CID 10446642
5-[(E)-2-fluoro-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyaniline
CID 11186635
2-bromo-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]aniline
CID 11374107
5-[(E)-1-fluoro-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyaniline
CID 11427581
5-[1-(3,5-Dimethoxy-phenyl)-vinyl]-2-methoxy-phenylamine
CID 11500187
(E)-2,4,6-Trimethoxystyryl 4-Methoxy-3-Nitrobenzyl sulfone
CID 11502726

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfanylmethyl]aniline?
The IUPAC name of 2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfanylmethyl]aniline (CID 11996140) is 2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfanylmethyl]aniline.
What is the SMILES notation for 2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfanylmethyl]aniline?
The canonical SMILES for 2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfanylmethyl]aniline is COc1cc(OC)c(/C=C/SCc2ccc(OC)c(N)c2)c(OC)c1.
What is the InChIKey of 2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfanylmethyl]aniline?
The InChIKey is LWWZAJVFZHPISM-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H23NO4S/c1-21-14-10-18(23-3)15(19(11-14)24-4)7-8-25-12-13-5-6-17(22-2)16(20)9-13/h5-11H,12,20H2,1-4H3/b8-7+.
What are the key properties of 2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfanylmethyl]aniline?
2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfanylmethyl]aniline has a molecular weight of 361.46 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfanylmethyl]aniline is sourced from PubChem (CID 11996140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).