5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-2-phenylsulfanylchromen-4-one

C21H21NO5S — CID 5329717

IUPAC5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-2-phenylsulfanylchromen-4-one
SMILESCN1CCC(c2c(O)cc(O)c3c(=O)cc(Sc4ccccc4)oc23)C(O)C1
InChIInChI=1S/C21H21NO5S/c1-22-8-7-13(17(26)11-22)19-14(23)9-15(24)20-16(25)10-18(27-21(19)20)28-12-5-3-2-4-6-12/h2-6,9-10,13,17,23-24,26H,7-8,11H2,1H3
InChIKeyFRPNTLUZPVREQA-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.14
Rot. Bonds3

About 5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-2-phenylsulfanylchromen-4-one

5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-2-phenylsulfanylchromen-4-one (PubChem CID 5329717) has the molecular formula C21H21NO5S and a molecular weight of 399.47 g/mol. Its IUPAC name is 5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-2-phenylsulfanylchromen-4-one.

Molecular Properties

Compound Name5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-2-phenylsulfanylchromen-4-one
PubChem CID5329717
Molecular FormulaC21H21NO5S
Molecular Weight399.47 g/mol
Exact Mass399.11
IUPAC Name5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-2-phenylsulfanylchromen-4-one
SMILESCN1CCC(c2c(O)cc(O)c3c(=O)cc(Sc4ccccc4)oc23)C(O)C1
InChIInChI=1S/C21H21NO5S/c1-22-8-7-13(17(26)11-22)19-14(23)9-15(24)20-16(25)10-18(27-21(19)20)28-12-5-3-2-4-6-12/h2-6,9-10,13,17,23-24,26H,7-8,11H2,1H3
InChIKeyFRPNTLUZPVREQA-UHFFFAOYSA-N
XLogP3.14
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-2-phenylsulfanylchromen-4-one?
The IUPAC name of 5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-2-phenylsulfanylchromen-4-one (CID 5329717) is 5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-2-phenylsulfanylchromen-4-one.
What is the SMILES notation for 5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-2-phenylsulfanylchromen-4-one?
The canonical SMILES for 5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-2-phenylsulfanylchromen-4-one is CN1CCC(c2c(O)cc(O)c3c(=O)cc(Sc4ccccc4)oc23)C(O)C1.
What is the InChIKey of 5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-2-phenylsulfanylchromen-4-one?
The InChIKey is FRPNTLUZPVREQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5S/c1-22-8-7-13(17(26)11-22)19-14(23)9-15(24)20-16(25)10-18(27-21(19)20)28-12-5-3-2-4-6-12/h2-6,9-10,13,17,23-24,26H,7-8,11H2,1H3.
What are the key properties of 5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-2-phenylsulfanylchromen-4-one?
5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-2-phenylsulfanylchromen-4-one has a molecular weight of 399.47 g/mol, XLogP of 3.14, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-2-phenylsulfanylchromen-4-one is sourced from PubChem (CID 5329717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).