5-[(2S,5S)-2-(2-chlorophenyl)-5-methylmorpholine-4-carbonyl]thiophene-3-carbonitrile

C17H15ClN2O2S — CID 124609421

IUPAC5-[(2S,5S)-2-(2-chlorophenyl)-5-methylmorpholine-4-carbonyl]thiophene-3-carbonitrile
SMILESC[C@H]1CO[C@@H](c2ccccc2Cl)CN1C(=O)c1cc(C#N)cs1
InChIInChI=1S/C17H15ClN2O2S/c1-11-9-22-15(13-4-2-3-5-14(13)18)8-20(11)17(21)16-6-12(7-19)10-23-16/h2-6,10-11,15H,8-9H2,1H3/t11-,15+/m0/s1
InChIKeyNTDPYUYGHSZQBG-XHDPSFHLSA-N
MW346.84 g/mol
LogP3.88
Rot. Bonds2

About 5-[(2S,5S)-2-(2-chlorophenyl)-5-methylmorpholine-4-carbonyl]thiophene-3-carbonitrile

5-[(2S,5S)-2-(2-chlorophenyl)-5-methylmorpholine-4-carbonyl]thiophene-3-carbonitrile (PubChem CID 124609421) has the molecular formula C17H15ClN2O2S and a molecular weight of 346.84 g/mol. Its IUPAC name is 5-[(2S,5S)-2-(2-chlorophenyl)-5-methylmorpholine-4-carbonyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[(2S,5S)-2-(2-chlorophenyl)-5-methylmorpholine-4-carbonyl]thiophene-3-carbonitrile
PubChem CID124609421
Molecular FormulaC17H15ClN2O2S
Molecular Weight346.84 g/mol
Exact Mass346.05
IUPAC Name5-[(2S,5S)-2-(2-chlorophenyl)-5-methylmorpholine-4-carbonyl]thiophene-3-carbonitrile
SMILESC[C@H]1CO[C@@H](c2ccccc2Cl)CN1C(=O)c1cc(C#N)cs1
InChIInChI=1S/C17H15ClN2O2S/c1-11-9-22-15(13-4-2-3-5-14(13)18)8-20(11)17(21)16-6-12(7-19)10-23-16/h2-6,10-11,15H,8-9H2,1H3/t11-,15+/m0/s1
InChIKeyNTDPYUYGHSZQBG-XHDPSFHLSA-N
XLogP3.88
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S,5S)-2-(2-chlorophenyl)-5-methylmorpholine-4-carbonyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[(2S,5S)-2-(2-chlorophenyl)-5-methylmorpholine-4-carbonyl]thiophene-3-carbonitrile (CID 124609421) is 5-[(2S,5S)-2-(2-chlorophenyl)-5-methylmorpholine-4-carbonyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[(2S,5S)-2-(2-chlorophenyl)-5-methylmorpholine-4-carbonyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[(2S,5S)-2-(2-chlorophenyl)-5-methylmorpholine-4-carbonyl]thiophene-3-carbonitrile is C[C@H]1CO[C@@H](c2ccccc2Cl)CN1C(=O)c1cc(C#N)cs1.
What is the InChIKey of 5-[(2S,5S)-2-(2-chlorophenyl)-5-methylmorpholine-4-carbonyl]thiophene-3-carbonitrile?
The InChIKey is NTDPYUYGHSZQBG-XHDPSFHLSA-N. The full InChI is InChI=1S/C17H15ClN2O2S/c1-11-9-22-15(13-4-2-3-5-14(13)18)8-20(11)17(21)16-6-12(7-19)10-23-16/h2-6,10-11,15H,8-9H2,1H3/t11-,15+/m0/s1.
What are the key properties of 5-[(2S,5S)-2-(2-chlorophenyl)-5-methylmorpholine-4-carbonyl]thiophene-3-carbonitrile?
5-[(2S,5S)-2-(2-chlorophenyl)-5-methylmorpholine-4-carbonyl]thiophene-3-carbonitrile has a molecular weight of 346.84 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,5S)-2-(2-chlorophenyl)-5-methylmorpholine-4-carbonyl]thiophene-3-carbonitrile is sourced from PubChem (CID 124609421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).