2-[3-[8-[3-(2-aminoethyl)phenyl]-5-oxodibenzothiophen-2-yl]phenyl]ethanamine

C28H26N2OS — CID 59268477

IUPAC2-[3-[8-[3-(2-aminoethyl)phenyl]-5-oxodibenzothiophen-2-yl]phenyl]ethanamine
SMILESNCCc1cccc(-c2ccc3c(c2)-c2cc(-c4cccc(CCN)c4)ccc2S3=O)c1
InChIInChI=1S/C28H26N2OS/c29-13-11-19-3-1-5-21(15-19)23-7-9-27-25(17-23)26-18-24(8-10-28(26)32(27)31)22-6-2-4-20(16-22)12-14-30/h1-10,15-18H,11-14,29-30H2
InChIKeyFMLPBYSMNCLPPU-UHFFFAOYSA-N
MW438.60 g/mol
LogP5.17
Rot. Bonds6

About 2-[3-[8-[3-(2-aminoethyl)phenyl]-5-oxodibenzothiophen-2-yl]phenyl]ethanamine

2-[3-[8-[3-(2-aminoethyl)phenyl]-5-oxodibenzothiophen-2-yl]phenyl]ethanamine (PubChem CID 59268477) has the molecular formula C28H26N2OS and a molecular weight of 438.60 g/mol. Its IUPAC name is 2-[3-[8-[3-(2-aminoethyl)phenyl]-5-oxodibenzothiophen-2-yl]phenyl]ethanamine.

Molecular Properties

Compound Name2-[3-[8-[3-(2-aminoethyl)phenyl]-5-oxodibenzothiophen-2-yl]phenyl]ethanamine
PubChem CID59268477
Molecular FormulaC28H26N2OS
Molecular Weight438.60 g/mol
Exact Mass438.18
IUPAC Name2-[3-[8-[3-(2-aminoethyl)phenyl]-5-oxodibenzothiophen-2-yl]phenyl]ethanamine
SMILESNCCc1cccc(-c2ccc3c(c2)-c2cc(-c4cccc(CCN)c4)ccc2S3=O)c1
InChIInChI=1S/C28H26N2OS/c29-13-11-19-3-1-5-21(15-19)23-7-9-27-25(17-23)26-18-24(8-10-28(26)32(27)31)22-6-2-4-20(16-22)12-14-30/h1-10,15-18H,11-14,29-30H2
InChIKeyFMLPBYSMNCLPPU-UHFFFAOYSA-N
XLogP5.17
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.60
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[3-[8-[3-(2-aminoethyl)phenyl]-5-oxodibenzothiophen-2-yl]phenyl]ethanamine with MolForge

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Related Compounds

N-butyl-8-[4-(butylsulfamoyl)phenyl]-5,5-dioxo-dibenzothiophene-3-sulfonamide
CID 373257
N-[[5,5-dioxo-8-[(4-phenylbutylamino)methyl]dibenzothiophen-2-yl]methyl]-4-phenylbutan-1-amine
CID 170908947
2,8-Diphenyldibenzothiophene 5,5-dioxide
CID 22382132
2,8-Dibenzyldibenzothiophene 5,5-dioxide
CID 22382160
2,8-Diphenyldibenzothiophene 5-oxide
CID 22382174
2,8-Dibenzyldibenzothiophene 5-oxide
CID 22382180
3-[3-[8-[3-(3-Aminopropyl)phenyl]dibenzothiophen-2-yl]phenyl]propan-1-amine
CID 44610643
3-[3-[8-[3-(3-Aminopropyl)phenyl]-5,5-dioxodibenzothiophen-2-yl]phenyl]propan-1-amine
CID 44633224
[3-[8-[3-(Aminomethyl)phenyl]dibenzothiophen-2-yl]phenyl]methanamine
CID 44633336
3-[4-[8-[4-(3-Aminopropyl)phenyl]dibenzothiophen-2-yl]phenyl]propan-1-amine
CID 44633456
2-[3-[8-[3-(2-Aminoethyl)phenyl]dibenzothiophen-2-yl]phenyl]ethanamine
CID 44633459
3-[4-[8-(4-Butylphenyl)dibenzothiophen-2-yl]phenyl]propan-1-amine
CID 68061799

Frequently Asked Questions

What is the IUPAC name of 2-[3-[8-[3-(2-aminoethyl)phenyl]-5-oxodibenzothiophen-2-yl]phenyl]ethanamine?
The IUPAC name of 2-[3-[8-[3-(2-aminoethyl)phenyl]-5-oxodibenzothiophen-2-yl]phenyl]ethanamine (CID 59268477) is 2-[3-[8-[3-(2-aminoethyl)phenyl]-5-oxodibenzothiophen-2-yl]phenyl]ethanamine.
What is the SMILES notation for 2-[3-[8-[3-(2-aminoethyl)phenyl]-5-oxodibenzothiophen-2-yl]phenyl]ethanamine?
The canonical SMILES for 2-[3-[8-[3-(2-aminoethyl)phenyl]-5-oxodibenzothiophen-2-yl]phenyl]ethanamine is NCCc1cccc(-c2ccc3c(c2)-c2cc(-c4cccc(CCN)c4)ccc2S3=O)c1.
What is the InChIKey of 2-[3-[8-[3-(2-aminoethyl)phenyl]-5-oxodibenzothiophen-2-yl]phenyl]ethanamine?
The InChIKey is FMLPBYSMNCLPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2OS/c29-13-11-19-3-1-5-21(15-19)23-7-9-27-25(17-23)26-18-24(8-10-28(26)32(27)31)22-6-2-4-20(16-22)12-14-30/h1-10,15-18H,11-14,29-30H2.
What are the key properties of 2-[3-[8-[3-(2-aminoethyl)phenyl]-5-oxodibenzothiophen-2-yl]phenyl]ethanamine?
2-[3-[8-[3-(2-aminoethyl)phenyl]-5-oxodibenzothiophen-2-yl]phenyl]ethanamine has a molecular weight of 438.60 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[8-[3-(2-aminoethyl)phenyl]-5-oxodibenzothiophen-2-yl]phenyl]ethanamine is sourced from PubChem (CID 59268477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).