4-[4-[(3R)-3-hydroxy-6-(5-methylthiophen-2-yl)-6-oxohexyl]phenyl]morpholin-3-one

C21H25NO4S — CID 159687168

IUPAC4-[4-[(3R)-3-hydroxy-6-(5-methylthiophen-2-yl)-6-oxohexyl]phenyl]morpholin-3-one
SMILESCc1ccc(C(=O)CC[C@H](O)CCc2ccc(N3CCOCC3=O)cc2)s1
InChIInChI=1S/C21H25NO4S/c1-15-2-11-20(27-15)19(24)10-9-18(23)8-5-16-3-6-17(7-4-16)22-12-13-26-14-21(22)25/h2-4,6-7,11,18,23H,5,8-10,12-14H2,1H3/t18-/m1/s1
InChIKeyMVYFSVALQKCSSD-GOSISDBHSA-N
MW387.50 g/mol
LogP3.38
Rot. Bonds8

About 4-[4-[(3R)-3-hydroxy-6-(5-methylthiophen-2-yl)-6-oxohexyl]phenyl]morpholin-3-one

4-[4-[(3R)-3-hydroxy-6-(5-methylthiophen-2-yl)-6-oxohexyl]phenyl]morpholin-3-one (PubChem CID 159687168) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is 4-[4-[(3R)-3-hydroxy-6-(5-methylthiophen-2-yl)-6-oxohexyl]phenyl]morpholin-3-one.

Molecular Properties

Compound Name4-[4-[(3R)-3-hydroxy-6-(5-methylthiophen-2-yl)-6-oxohexyl]phenyl]morpholin-3-one
PubChem CID159687168
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Name4-[4-[(3R)-3-hydroxy-6-(5-methylthiophen-2-yl)-6-oxohexyl]phenyl]morpholin-3-one
SMILESCc1ccc(C(=O)CC[C@H](O)CCc2ccc(N3CCOCC3=O)cc2)s1
InChIInChI=1S/C21H25NO4S/c1-15-2-11-20(27-15)19(24)10-9-18(23)8-5-16-3-6-17(7-4-16)22-12-13-26-14-21(22)25/h2-4,6-7,11,18,23H,5,8-10,12-14H2,1H3/t18-/m1/s1
InChIKeyMVYFSVALQKCSSD-GOSISDBHSA-N
XLogP3.38
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3R)-3-hydroxy-6-(5-methylthiophen-2-yl)-6-oxohexyl]phenyl]morpholin-3-one?
The IUPAC name of 4-[4-[(3R)-3-hydroxy-6-(5-methylthiophen-2-yl)-6-oxohexyl]phenyl]morpholin-3-one (CID 159687168) is 4-[4-[(3R)-3-hydroxy-6-(5-methylthiophen-2-yl)-6-oxohexyl]phenyl]morpholin-3-one.
What is the SMILES notation for 4-[4-[(3R)-3-hydroxy-6-(5-methylthiophen-2-yl)-6-oxohexyl]phenyl]morpholin-3-one?
The canonical SMILES for 4-[4-[(3R)-3-hydroxy-6-(5-methylthiophen-2-yl)-6-oxohexyl]phenyl]morpholin-3-one is Cc1ccc(C(=O)CC[C@H](O)CCc2ccc(N3CCOCC3=O)cc2)s1.
What is the InChIKey of 4-[4-[(3R)-3-hydroxy-6-(5-methylthiophen-2-yl)-6-oxohexyl]phenyl]morpholin-3-one?
The InChIKey is MVYFSVALQKCSSD-GOSISDBHSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-15-2-11-20(27-15)19(24)10-9-18(23)8-5-16-3-6-17(7-4-16)22-12-13-26-14-21(22)25/h2-4,6-7,11,18,23H,5,8-10,12-14H2,1H3/t18-/m1/s1.
What are the key properties of 4-[4-[(3R)-3-hydroxy-6-(5-methylthiophen-2-yl)-6-oxohexyl]phenyl]morpholin-3-one?
4-[4-[(3R)-3-hydroxy-6-(5-methylthiophen-2-yl)-6-oxohexyl]phenyl]morpholin-3-one has a molecular weight of 387.50 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3R)-3-hydroxy-6-(5-methylthiophen-2-yl)-6-oxohexyl]phenyl]morpholin-3-one is sourced from PubChem (CID 159687168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).