2-(2-chlorophenyl)sulfanyl-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one

C21H20ClNO5S — CID 5329714

IUPAC2-(2-chlorophenyl)sulfanyl-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one
SMILESCN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(Sc4ccccc4Cl)oc23)[C@H](O)C1
InChIInChI=1S/C21H20ClNO5S/c1-23-7-6-11(16(27)10-23)19-13(24)8-14(25)20-15(26)9-18(28-21(19)20)29-17-5-3-2-4-12(17)22/h2-5,8-9,11,16,24-25,27H,6-7,10H2,1H3/t11-,16+/m0/s1
InChIKeyKMOIDYHHPHGHBT-MEDUHNTESA-N
MW433.91 g/mol
LogP3.79
Rot. Bonds3

About 2-(2-chlorophenyl)sulfanyl-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one

2-(2-chlorophenyl)sulfanyl-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one (PubChem CID 5329714) has the molecular formula C21H20ClNO5S and a molecular weight of 433.91 g/mol. Its IUPAC name is 2-(2-chlorophenyl)sulfanyl-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one.

Molecular Properties

Compound Name2-(2-chlorophenyl)sulfanyl-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one
PubChem CID5329714
Molecular FormulaC21H20ClNO5S
Molecular Weight433.91 g/mol
Exact Mass433.08
IUPAC Name2-(2-chlorophenyl)sulfanyl-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one
SMILESCN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(Sc4ccccc4Cl)oc23)[C@H](O)C1
InChIInChI=1S/C21H20ClNO5S/c1-23-7-6-11(16(27)10-23)19-13(24)8-14(25)20-15(26)9-18(28-21(19)20)29-17-5-3-2-4-12(17)22/h2-5,8-9,11,16,24-25,27H,6-7,10H2,1H3/t11-,16+/m0/s1
InChIKeyKMOIDYHHPHGHBT-MEDUHNTESA-N
XLogP3.79
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.91
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)sulfanyl-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one?
The IUPAC name of 2-(2-chlorophenyl)sulfanyl-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one (CID 5329714) is 2-(2-chlorophenyl)sulfanyl-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one.
What is the SMILES notation for 2-(2-chlorophenyl)sulfanyl-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one?
The canonical SMILES for 2-(2-chlorophenyl)sulfanyl-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one is CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(Sc4ccccc4Cl)oc23)[C@H](O)C1.
What is the InChIKey of 2-(2-chlorophenyl)sulfanyl-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one?
The InChIKey is KMOIDYHHPHGHBT-MEDUHNTESA-N. The full InChI is InChI=1S/C21H20ClNO5S/c1-23-7-6-11(16(27)10-23)19-13(24)8-14(25)20-15(26)9-18(28-21(19)20)29-17-5-3-2-4-12(17)22/h2-5,8-9,11,16,24-25,27H,6-7,10H2,1H3/t11-,16+/m0/s1.
What are the key properties of 2-(2-chlorophenyl)sulfanyl-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one?
2-(2-chlorophenyl)sulfanyl-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one has a molecular weight of 433.91 g/mol, XLogP of 3.79, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)sulfanyl-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one is sourced from PubChem (CID 5329714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).