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

C17H21NO5S — CID 5329713

IUPAC2-ethylsulfanyl-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)chromen-4-one
SMILESCCSc1cc(=O)c2c(O)cc(O)c(C3CCN(C)CC3O)c2o1
InChIInChI=1S/C17H21NO5S/c1-3-24-14-7-12(21)16-11(20)6-10(19)15(17(16)23-14)9-4-5-18(2)8-13(9)22/h6-7,9,13,19-20,22H,3-5,8H2,1-2H3
InChIKeyMXQMYWXBECXGHZ-UHFFFAOYSA-N
MW351.42 g/mol
LogP2.10
Rot. Bonds3

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

2-ethylsulfanyl-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)chromen-4-one (PubChem CID 5329713) has the molecular formula C17H21NO5S and a molecular weight of 351.42 g/mol. Its IUPAC name is 2-ethylsulfanyl-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)chromen-4-one.

Molecular Properties

Compound Name2-ethylsulfanyl-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)chromen-4-one
PubChem CID5329713
Molecular FormulaC17H21NO5S
Molecular Weight351.42 g/mol
Exact Mass351.11
IUPAC Name2-ethylsulfanyl-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)chromen-4-one
SMILESCCSc1cc(=O)c2c(O)cc(O)c(C3CCN(C)CC3O)c2o1
InChIInChI=1S/C17H21NO5S/c1-3-24-14-7-12(21)16-11(20)6-10(19)15(17(16)23-14)9-4-5-18(2)8-13(9)22/h6-7,9,13,19-20,22H,3-5,8H2,1-2H3
InChIKeyMXQMYWXBECXGHZ-UHFFFAOYSA-N
XLogP2.10
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)chromen-4-one?
The IUPAC name of 2-ethylsulfanyl-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)chromen-4-one (CID 5329713) is 2-ethylsulfanyl-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)chromen-4-one.
What is the SMILES notation for 2-ethylsulfanyl-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)chromen-4-one?
The canonical SMILES for 2-ethylsulfanyl-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)chromen-4-one is CCSc1cc(=O)c2c(O)cc(O)c(C3CCN(C)CC3O)c2o1.
What is the InChIKey of 2-ethylsulfanyl-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)chromen-4-one?
The InChIKey is MXQMYWXBECXGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5S/c1-3-24-14-7-12(21)16-11(20)6-10(19)15(17(16)23-14)9-4-5-18(2)8-13(9)22/h6-7,9,13,19-20,22H,3-5,8H2,1-2H3.
What are the key properties of 2-ethylsulfanyl-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)chromen-4-one?
2-ethylsulfanyl-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)chromen-4-one has a molecular weight of 351.42 g/mol, XLogP of 2.10, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)chromen-4-one is sourced from PubChem (CID 5329713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).