[5-[3-(2-ethoxyphenyl)-5-methylsulfanylphenyl]sulfinylthiophen-2-yl]methanamine

C20H21NO2S3 — CID 130358303

IUPAC[5-[3-(2-ethoxyphenyl)-5-methylsulfanylphenyl]sulfinylthiophen-2-yl]methanamine
SMILESCCOc1ccccc1-c1cc(SC)cc(S(=O)c2ccc(CN)s2)c1
InChIInChI=1S/C20H21NO2S3/c1-3-23-19-7-5-4-6-18(19)14-10-16(24-2)12-17(11-14)26(22)20-9-8-15(13-21)25-20/h4-12H,3,13,21H2,1-2H3
InChIKeyLSWXDYQTNCDDES-UHFFFAOYSA-N
MW403.59 g/mol
LogP5.16
Rot. Bonds7

About [5-[3-(2-ethoxyphenyl)-5-methylsulfanylphenyl]sulfinylthiophen-2-yl]methanamine

[5-[3-(2-ethoxyphenyl)-5-methylsulfanylphenyl]sulfinylthiophen-2-yl]methanamine (PubChem CID 130358303) has the molecular formula C20H21NO2S3 and a molecular weight of 403.59 g/mol. Its IUPAC name is [5-[3-(2-ethoxyphenyl)-5-methylsulfanylphenyl]sulfinylthiophen-2-yl]methanamine.

Molecular Properties

Compound Name[5-[3-(2-ethoxyphenyl)-5-methylsulfanylphenyl]sulfinylthiophen-2-yl]methanamine
PubChem CID130358303
Molecular FormulaC20H21NO2S3
Molecular Weight403.59 g/mol
Exact Mass403.07
IUPAC Name[5-[3-(2-ethoxyphenyl)-5-methylsulfanylphenyl]sulfinylthiophen-2-yl]methanamine
SMILESCCOc1ccccc1-c1cc(SC)cc(S(=O)c2ccc(CN)s2)c1
InChIInChI=1S/C20H21NO2S3/c1-3-23-19-7-5-4-6-18(19)14-10-16(24-2)12-17(11-14)26(22)20-9-8-15(13-21)25-20/h4-12H,3,13,21H2,1-2H3
InChIKeyLSWXDYQTNCDDES-UHFFFAOYSA-N
XLogP5.16
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.59
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-[3-(2-ethoxyphenyl)-5-methylsulfanylphenyl]sulfinylthiophen-2-yl]methanamine?
The IUPAC name of [5-[3-(2-ethoxyphenyl)-5-methylsulfanylphenyl]sulfinylthiophen-2-yl]methanamine (CID 130358303) is [5-[3-(2-ethoxyphenyl)-5-methylsulfanylphenyl]sulfinylthiophen-2-yl]methanamine.
What is the SMILES notation for [5-[3-(2-ethoxyphenyl)-5-methylsulfanylphenyl]sulfinylthiophen-2-yl]methanamine?
The canonical SMILES for [5-[3-(2-ethoxyphenyl)-5-methylsulfanylphenyl]sulfinylthiophen-2-yl]methanamine is CCOc1ccccc1-c1cc(SC)cc(S(=O)c2ccc(CN)s2)c1.
What is the InChIKey of [5-[3-(2-ethoxyphenyl)-5-methylsulfanylphenyl]sulfinylthiophen-2-yl]methanamine?
The InChIKey is LSWXDYQTNCDDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2S3/c1-3-23-19-7-5-4-6-18(19)14-10-16(24-2)12-17(11-14)26(22)20-9-8-15(13-21)25-20/h4-12H,3,13,21H2,1-2H3.
What are the key properties of [5-[3-(2-ethoxyphenyl)-5-methylsulfanylphenyl]sulfinylthiophen-2-yl]methanamine?
[5-[3-(2-ethoxyphenyl)-5-methylsulfanylphenyl]sulfinylthiophen-2-yl]methanamine has a molecular weight of 403.59 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-(2-ethoxyphenyl)-5-methylsulfanylphenyl]sulfinylthiophen-2-yl]methanamine is sourced from PubChem (CID 130358303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).