2-amino-2-[2-[4-[4-(5-methyl-1H-pyrrol-2-yl)phenyl]sulfanylphenyl]ethyl]propane-1,3-diol;hydrochloride

C22H27ClN2O2S — CID 71486897

IUPAC2-amino-2-[2-[4-[4-(5-methyl-1H-pyrrol-2-yl)phenyl]sulfanylphenyl]ethyl]propane-1,3-diol;hydrochloride
SMILESCc1ccc(-c2ccc(Sc3ccc(CCC(N)(CO)CO)cc3)cc2)[nH]1.Cl
InChIInChI=1S/C22H26N2O2S.ClH/c1-16-2-11-21(24-16)18-5-9-20(10-6-18)27-19-7-3-17(4-8-19)12-13-22(23,14-25)15-26;/h2-11,24-26H,12-15,23H2,1H3;1H
InChIKeyZVPYIHPMXUZXBJ-UHFFFAOYSA-N
MW418.99 g/mol
LogP4.18
Rot. Bonds8

About 2-amino-2-[2-[4-[4-(5-methyl-1H-pyrrol-2-yl)phenyl]sulfanylphenyl]ethyl]propane-1,3-diol;hydrochloride

2-amino-2-[2-[4-[4-(5-methyl-1H-pyrrol-2-yl)phenyl]sulfanylphenyl]ethyl]propane-1,3-diol;hydrochloride (PubChem CID 71486897) has the molecular formula C22H27ClN2O2S and a molecular weight of 418.99 g/mol. Its IUPAC name is 2-amino-2-[2-[4-[4-(5-methyl-1H-pyrrol-2-yl)phenyl]sulfanylphenyl]ethyl]propane-1,3-diol;hydrochloride.

Molecular Properties

Compound Name2-amino-2-[2-[4-[4-(5-methyl-1H-pyrrol-2-yl)phenyl]sulfanylphenyl]ethyl]propane-1,3-diol;hydrochloride
PubChem CID71486897
Molecular FormulaC22H27ClN2O2S
Molecular Weight418.99 g/mol
Exact Mass418.15
IUPAC Name2-amino-2-[2-[4-[4-(5-methyl-1H-pyrrol-2-yl)phenyl]sulfanylphenyl]ethyl]propane-1,3-diol;hydrochloride
SMILESCc1ccc(-c2ccc(Sc3ccc(CCC(N)(CO)CO)cc3)cc2)[nH]1.Cl
InChIInChI=1S/C22H26N2O2S.ClH/c1-16-2-11-21(24-16)18-5-9-20(10-6-18)27-19-7-3-17(4-8-19)12-13-22(23,14-25)15-26;/h2-11,24-26H,12-15,23H2,1H3;1H
InChIKeyZVPYIHPMXUZXBJ-UHFFFAOYSA-N
XLogP4.18
TPSA82.27 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.99
LogP ≤ 54.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-amino-2-[2-[4-[4-(5-methyl-1H-pyrrol-2-yl)phenyl]sulfanylphenyl]ethyl]propane-1,3-diol;hydrochloride with MolForge

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Related Compounds

2-amino-2-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethyl]propane-1,3-diol
CID 143349364
2-amino-2-[2-[4-[4-(2-ethyl-1,3-oxazol-4-yl)phenyl]sulfanylphenyl]ethyl]propane-1,3-diol
CID 71486700
ethane;ethenyl 4-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]sulfanyl-N-methylbenzenecarboximidothioate
CID 144501961
(2R)-2-amino-2-(fluoromethyl)-4-(4-methylphenyl)butan-1-ol
CID 67121715
2-amino-2-[2-(4-heptylphenyl)ethyl]propane-1,3-diol;hydrochloride
CID 45261202
2-amino-2-[2-[4-[4-(1H-pyrrol-2-yl)phenoxy]phenyl]ethyl]propane-1,3-diol
CID 123712043
2-amino-2-[2-[4-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]phenyl]ethyl]propane-1,3-diol;hydrochloride
CID 71486965
2-amino-2-[2-[4-(4-butoxy-2-methylphenyl)phenyl]ethyl]propane-1,3-diol;hydrochloride
CID 46205130
2-amino-2-[2-(4-decylphenyl)ethyl]propane-1,3-diol
CID 10595435
2-amino-2-[2-[4-[2-fluoro-4-(4-sulfanylphenyl)phenyl]phenyl]ethyl]propane-1,3-diol
CID 24905364
2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;hydrate
CID 46203920
1-[5-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]thiophen-2-yl]ethanone
CID 11623891

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-[4-[4-(5-methyl-1H-pyrrol-2-yl)phenyl]sulfanylphenyl]ethyl]propane-1,3-diol;hydrochloride?
The IUPAC name of 2-amino-2-[2-[4-[4-(5-methyl-1H-pyrrol-2-yl)phenyl]sulfanylphenyl]ethyl]propane-1,3-diol;hydrochloride (CID 71486897) is 2-amino-2-[2-[4-[4-(5-methyl-1H-pyrrol-2-yl)phenyl]sulfanylphenyl]ethyl]propane-1,3-diol;hydrochloride.
What is the SMILES notation for 2-amino-2-[2-[4-[4-(5-methyl-1H-pyrrol-2-yl)phenyl]sulfanylphenyl]ethyl]propane-1,3-diol;hydrochloride?
The canonical SMILES for 2-amino-2-[2-[4-[4-(5-methyl-1H-pyrrol-2-yl)phenyl]sulfanylphenyl]ethyl]propane-1,3-diol;hydrochloride is Cc1ccc(-c2ccc(Sc3ccc(CCC(N)(CO)CO)cc3)cc2)[nH]1.Cl.
What is the InChIKey of 2-amino-2-[2-[4-[4-(5-methyl-1H-pyrrol-2-yl)phenyl]sulfanylphenyl]ethyl]propane-1,3-diol;hydrochloride?
The InChIKey is ZVPYIHPMXUZXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2S.ClH/c1-16-2-11-21(24-16)18-5-9-20(10-6-18)27-19-7-3-17(4-8-19)12-13-22(23,14-25)15-26;/h2-11,24-26H,12-15,23H2,1H3;1H.
What are the key properties of 2-amino-2-[2-[4-[4-(5-methyl-1H-pyrrol-2-yl)phenyl]sulfanylphenyl]ethyl]propane-1,3-diol;hydrochloride?
2-amino-2-[2-[4-[4-(5-methyl-1H-pyrrol-2-yl)phenyl]sulfanylphenyl]ethyl]propane-1,3-diol;hydrochloride has a molecular weight of 418.99 g/mol, XLogP of 4.18, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[2-[4-[4-(5-methyl-1H-pyrrol-2-yl)phenyl]sulfanylphenyl]ethyl]propane-1,3-diol;hydrochloride is sourced from PubChem (CID 71486897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).