8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-5,7-dimethoxy-2-sulfanylchromen-4-one

C17H21NO5S — CID 10594085

IUPAC8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-5,7-dimethoxy-2-sulfanylchromen-4-one
SMILESCOc1cc(OC)c2c(=O)cc(S)oc2c1[C@H]1CCN(C)C[C@H]1O
InChIInChI=1S/C17H21NO5S/c1-18-5-4-9(11(20)8-18)15-12(21-2)7-13(22-3)16-10(19)6-14(24)23-17(15)16/h6-7,9,11,20,24H,4-5,8H2,1-3H3/t9-,11+/m0/s1
InChIKeyZZHCHNXMGPVVRR-GXSJLCMTSA-N
MW351.42 g/mol
LogP1.88
Rot. Bonds3

About 8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-5,7-dimethoxy-2-sulfanylchromen-4-one

8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-5,7-dimethoxy-2-sulfanylchromen-4-one (PubChem CID 10594085) has the molecular formula C17H21NO5S and a molecular weight of 351.42 g/mol. Its IUPAC name is 8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-5,7-dimethoxy-2-sulfanylchromen-4-one.

Molecular Properties

Compound Name8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-5,7-dimethoxy-2-sulfanylchromen-4-one
PubChem CID10594085
Molecular FormulaC17H21NO5S
Molecular Weight351.42 g/mol
Exact Mass351.11
IUPAC Name8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-5,7-dimethoxy-2-sulfanylchromen-4-one
SMILESCOc1cc(OC)c2c(=O)cc(S)oc2c1[C@H]1CCN(C)C[C@H]1O
InChIInChI=1S/C17H21NO5S/c1-18-5-4-9(11(20)8-18)15-12(21-2)7-13(22-3)16-10(19)6-14(24)23-17(15)16/h6-7,9,11,20,24H,4-5,8H2,1-3H3/t9-,11+/m0/s1
InChIKeyZZHCHNXMGPVVRR-GXSJLCMTSA-N
XLogP1.88
TPSA72.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-5,7-dimethoxy-2-sulfanylchromen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-5,7-dimethoxy-8-(1-methylpyrrolidin-3-yl)chromen-4-one
CID 144595649
2-(2-chlorophenyl)-8-[(3S,4R)-1-(2-diethoxyphosphorylethyl)-3-hydroxypiperidin-4-yl]-5,7-dihydroxychromen-4-one;2-(2-chlorophenyl)-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-5,7-dimethoxychromen-4-one;methane
CID 159655946
(3S)-4-(2,4-dimethoxy-6-methylphenyl)-1-methylpiperidin-3-ol
CID 164959425
2-tert-butylsulfanyl-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)chromen-4-one
CID 5329718
2-(4-amino-2-bromophenyl)-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one
CID 66933619
2-[(3Z)-4-chlorohexa-1,3,5-trien-3-yl]-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)chromen-4-one;hydrochloride
CID 145191663
[2-(2-chlorophenyl)-7-hydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-4-oxochromen-5-yl] dihydrogen phosphite;ethane
CID 145191669
2-[(2-chlorophenyl)methylidene]-7-(3-hydroxy-1-methylpiperidin-4-yl)-4,6-dimethoxy-1-benzofuran-3-one
CID 137375467
2-(2-chloro-4-methoxyphenyl)-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one
CID 10027262
2-(2-chlorophenyl)-6-deuterio-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)chromen-4-one
CID 157358382
2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one
CID 5287969
5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-2-methyl-6-(piperidin-1-ylmethyl)chromen-4-one
CID 86272776

Frequently Asked Questions

What is the IUPAC name of 8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-5,7-dimethoxy-2-sulfanylchromen-4-one?
The IUPAC name of 8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-5,7-dimethoxy-2-sulfanylchromen-4-one (CID 10594085) is 8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-5,7-dimethoxy-2-sulfanylchromen-4-one.
What is the SMILES notation for 8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-5,7-dimethoxy-2-sulfanylchromen-4-one?
The canonical SMILES for 8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-5,7-dimethoxy-2-sulfanylchromen-4-one is COc1cc(OC)c2c(=O)cc(S)oc2c1[C@H]1CCN(C)C[C@H]1O.
What is the InChIKey of 8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-5,7-dimethoxy-2-sulfanylchromen-4-one?
The InChIKey is ZZHCHNXMGPVVRR-GXSJLCMTSA-N. The full InChI is InChI=1S/C17H21NO5S/c1-18-5-4-9(11(20)8-18)15-12(21-2)7-13(22-3)16-10(19)6-14(24)23-17(15)16/h6-7,9,11,20,24H,4-5,8H2,1-3H3/t9-,11+/m0/s1.
What are the key properties of 8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-5,7-dimethoxy-2-sulfanylchromen-4-one?
8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-5,7-dimethoxy-2-sulfanylchromen-4-one has a molecular weight of 351.42 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-5,7-dimethoxy-2-sulfanylchromen-4-one is sourced from PubChem (CID 10594085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).