7-[[(3R,4S)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]methyl]-4-methylchromen-2-one

C21H23NO3S — CID 133125939

IUPAC7-[[(3R,4S)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]methyl]-4-methylchromen-2-one
SMILESCc1ccsc1[C@H]1CCN(Cc2ccc3c(C)cc(=O)oc3c2)C[C@@H]1O
InChIInChI=1S/C21H23NO3S/c1-13-6-8-26-21(13)17-5-7-22(12-18(17)23)11-15-3-4-16-14(2)9-20(24)25-19(16)10-15/h3-4,6,8-10,17-18,23H,5,7,11-12H2,1-2H3/t17-,18-/m0/s1
InChIKeyKZVAITFFQDVOLB-ROUUACIJSA-N
MW369.49 g/mol
LogP3.82
Rot. Bonds3

About 7-[[(3R,4S)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]methyl]-4-methylchromen-2-one

7-[[(3R,4S)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]methyl]-4-methylchromen-2-one (PubChem CID 133125939) has the molecular formula C21H23NO3S and a molecular weight of 369.49 g/mol. Its IUPAC name is 7-[[(3R,4S)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]methyl]-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[[(3R,4S)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]methyl]-4-methylchromen-2-one
PubChem CID133125939
Molecular FormulaC21H23NO3S
Molecular Weight369.49 g/mol
Exact Mass369.14
IUPAC Name7-[[(3R,4S)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]methyl]-4-methylchromen-2-one
SMILESCc1ccsc1[C@H]1CCN(Cc2ccc3c(C)cc(=O)oc3c2)C[C@@H]1O
InChIInChI=1S/C21H23NO3S/c1-13-6-8-26-21(13)17-5-7-22(12-18(17)23)11-15-3-4-16-14(2)9-20(24)25-19(16)10-15/h3-4,6,8-10,17-18,23H,5,7,11-12H2,1-2H3/t17-,18-/m0/s1
InChIKeyKZVAITFFQDVOLB-ROUUACIJSA-N
XLogP3.82
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[[(3R,4S)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]methyl]-4-methylchromen-2-one?
The IUPAC name of 7-[[(3R,4S)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]methyl]-4-methylchromen-2-one (CID 133125939) is 7-[[(3R,4S)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]methyl]-4-methylchromen-2-one.
What is the SMILES notation for 7-[[(3R,4S)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]methyl]-4-methylchromen-2-one?
The canonical SMILES for 7-[[(3R,4S)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]methyl]-4-methylchromen-2-one is Cc1ccsc1[C@H]1CCN(Cc2ccc3c(C)cc(=O)oc3c2)C[C@@H]1O.
What is the InChIKey of 7-[[(3R,4S)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]methyl]-4-methylchromen-2-one?
The InChIKey is KZVAITFFQDVOLB-ROUUACIJSA-N. The full InChI is InChI=1S/C21H23NO3S/c1-13-6-8-26-21(13)17-5-7-22(12-18(17)23)11-15-3-4-16-14(2)9-20(24)25-19(16)10-15/h3-4,6,8-10,17-18,23H,5,7,11-12H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of 7-[[(3R,4S)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]methyl]-4-methylchromen-2-one?
7-[[(3R,4S)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]methyl]-4-methylchromen-2-one has a molecular weight of 369.49 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(3R,4S)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]methyl]-4-methylchromen-2-one is sourced from PubChem (CID 133125939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).