[(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone

C20H23NO3S — CID 134704281

IUPAC[(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
SMILESO=C(c1csc2c1CCCC2)N1CCO[C@H](CO)[C@H]1c1ccccc1
InChIInChI=1S/C20H23NO3S/c22-12-17-19(14-6-2-1-3-7-14)21(10-11-24-17)20(23)16-13-25-18-9-5-4-8-15(16)18/h1-3,6-7,13,17,19,22H,4-5,8-12H2/t17-,19-/m1/s1
InChIKeyIITCCQWUGDBTIG-IEBWSBKVSA-N
MW357.48 g/mol
LogP3.20
Rot. Bonds3

About [(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone

[(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone (PubChem CID 134704281) has the molecular formula C20H23NO3S and a molecular weight of 357.48 g/mol. Its IUPAC name is [(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone.

Molecular Properties

Compound Name[(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
PubChem CID134704281
Molecular FormulaC20H23NO3S
Molecular Weight357.48 g/mol
Exact Mass357.14
IUPAC Name[(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
SMILESO=C(c1csc2c1CCCC2)N1CCO[C@H](CO)[C@H]1c1ccccc1
InChIInChI=1S/C20H23NO3S/c22-12-17-19(14-6-2-1-3-7-14)21(10-11-24-17)20(23)16-13-25-18-9-5-4-8-15(16)18/h1-3,6-7,13,17,19,22H,4-5,8-12H2/t17-,19-/m1/s1
InChIKeyIITCCQWUGDBTIG-IEBWSBKVSA-N
XLogP3.20
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone?
The IUPAC name of [(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone (CID 134704281) is [(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone.
What is the SMILES notation for [(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone?
The canonical SMILES for [(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone is O=C(c1csc2c1CCCC2)N1CCO[C@H](CO)[C@H]1c1ccccc1.
What is the InChIKey of [(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone?
The InChIKey is IITCCQWUGDBTIG-IEBWSBKVSA-N. The full InChI is InChI=1S/C20H23NO3S/c22-12-17-19(14-6-2-1-3-7-14)21(10-11-24-17)20(23)16-13-25-18-9-5-4-8-15(16)18/h1-3,6-7,13,17,19,22H,4-5,8-12H2/t17-,19-/m1/s1.
What are the key properties of [(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone?
[(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone has a molecular weight of 357.48 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone is sourced from PubChem (CID 134704281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).