(2,5-dihydroxypyrrol-1-yl) 3-[4-(9-hydroxythioxanthen-9-yl)phenyl]propanoate

C26H21NO5S — CID 91500365

IUPAC(2,5-dihydroxypyrrol-1-yl) 3-[4-(9-hydroxythioxanthen-9-yl)phenyl]propanoate
SMILESO=C(CCc1ccc(C2(O)c3ccccc3Sc3ccccc32)cc1)On1c(O)ccc1O
InChIInChI=1S/C26H21NO5S/c28-23-14-15-24(29)27(23)32-25(30)16-11-17-9-12-18(13-10-17)26(31)19-5-1-3-7-21(19)33-22-8-4-2-6-20(22)26/h1-10,12-15,28-29,31H,11,16H2
InChIKeyMKQHALREDMBLQM-UHFFFAOYSA-N
MW459.52 g/mol
LogP4.24
Rot. Bonds5

About (2,5-dihydroxypyrrol-1-yl) 3-[4-(9-hydroxythioxanthen-9-yl)phenyl]propanoate

(2,5-dihydroxypyrrol-1-yl) 3-[4-(9-hydroxythioxanthen-9-yl)phenyl]propanoate (PubChem CID 91500365) has the molecular formula C26H21NO5S and a molecular weight of 459.52 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 3-[4-(9-hydroxythioxanthen-9-yl)phenyl]propanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 3-[4-(9-hydroxythioxanthen-9-yl)phenyl]propanoate
PubChem CID91500365
Molecular FormulaC26H21NO5S
Molecular Weight459.52 g/mol
Exact Mass459.11
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 3-[4-(9-hydroxythioxanthen-9-yl)phenyl]propanoate
SMILESO=C(CCc1ccc(C2(O)c3ccccc3Sc3ccccc32)cc1)On1c(O)ccc1O
InChIInChI=1S/C26H21NO5S/c28-23-14-15-24(29)27(23)32-25(30)16-11-17-9-12-18(13-10-17)26(31)19-5-1-3-7-21(19)33-22-8-4-2-6-20(22)26/h1-10,12-15,28-29,31H,11,16H2
InChIKeyMKQHALREDMBLQM-UHFFFAOYSA-N
XLogP4.24
TPSA91.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-[4-(9-hydroxythioxanthen-9-yl)phenyl]propanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-[4-(9-hydroxythioxanthen-9-yl)phenyl]propanoate (CID 91500365) is (2,5-dihydroxypyrrol-1-yl) 3-[4-(9-hydroxythioxanthen-9-yl)phenyl]propanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 3-[4-(9-hydroxythioxanthen-9-yl)phenyl]propanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 3-[4-(9-hydroxythioxanthen-9-yl)phenyl]propanoate is O=C(CCc1ccc(C2(O)c3ccccc3Sc3ccccc32)cc1)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 3-[4-(9-hydroxythioxanthen-9-yl)phenyl]propanoate?
The InChIKey is MKQHALREDMBLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO5S/c28-23-14-15-24(29)27(23)32-25(30)16-11-17-9-12-18(13-10-17)26(31)19-5-1-3-7-21(19)33-22-8-4-2-6-20(22)26/h1-10,12-15,28-29,31H,11,16H2.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 3-[4-(9-hydroxythioxanthen-9-yl)phenyl]propanoate?
(2,5-dihydroxypyrrol-1-yl) 3-[4-(9-hydroxythioxanthen-9-yl)phenyl]propanoate has a molecular weight of 459.52 g/mol, XLogP of 4.24, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 3-[4-(9-hydroxythioxanthen-9-yl)phenyl]propanoate is sourced from PubChem (CID 91500365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).