[(2S,5S)-2,5-dimethylmorpholin-4-yl]-[3-(methoxymethyl)-1-benzothiophen-2-yl]methanone

C17H21NO3S — CID 95280123

IUPAC[(2S,5S)-2,5-dimethylmorpholin-4-yl]-[3-(methoxymethyl)-1-benzothiophen-2-yl]methanone
SMILESCOCc1c(C(=O)N2C[C@H](C)OC[C@@H]2C)sc2ccccc12
InChIInChI=1S/C17H21NO3S/c1-11-9-21-12(2)8-18(11)17(19)16-14(10-20-3)13-6-4-5-7-15(13)22-16/h4-7,11-12H,8-10H2,1-3H3/t11-,12-/m0/s1
InChIKeyCEAPBPNVJHQAKT-RYUDHWBXSA-N
MW319.43 g/mol
LogP3.30
Rot. Bonds3

About [(2S,5S)-2,5-dimethylmorpholin-4-yl]-[3-(methoxymethyl)-1-benzothiophen-2-yl]methanone

[(2S,5S)-2,5-dimethylmorpholin-4-yl]-[3-(methoxymethyl)-1-benzothiophen-2-yl]methanone (PubChem CID 95280123) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is [(2S,5S)-2,5-dimethylmorpholin-4-yl]-[3-(methoxymethyl)-1-benzothiophen-2-yl]methanone.

Molecular Properties

Compound Name[(2S,5S)-2,5-dimethylmorpholin-4-yl]-[3-(methoxymethyl)-1-benzothiophen-2-yl]methanone
PubChem CID95280123
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Name[(2S,5S)-2,5-dimethylmorpholin-4-yl]-[3-(methoxymethyl)-1-benzothiophen-2-yl]methanone
SMILESCOCc1c(C(=O)N2C[C@H](C)OC[C@@H]2C)sc2ccccc12
InChIInChI=1S/C17H21NO3S/c1-11-9-21-12(2)8-18(11)17(19)16-14(10-20-3)13-6-4-5-7-15(13)22-16/h4-7,11-12H,8-10H2,1-3H3/t11-,12-/m0/s1
InChIKeyCEAPBPNVJHQAKT-RYUDHWBXSA-N
XLogP3.30
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-2,5-dimethylmorpholin-4-yl]-[3-(methoxymethyl)-1-benzothiophen-2-yl]methanone?
The IUPAC name of [(2S,5S)-2,5-dimethylmorpholin-4-yl]-[3-(methoxymethyl)-1-benzothiophen-2-yl]methanone (CID 95280123) is [(2S,5S)-2,5-dimethylmorpholin-4-yl]-[3-(methoxymethyl)-1-benzothiophen-2-yl]methanone.
What is the SMILES notation for [(2S,5S)-2,5-dimethylmorpholin-4-yl]-[3-(methoxymethyl)-1-benzothiophen-2-yl]methanone?
The canonical SMILES for [(2S,5S)-2,5-dimethylmorpholin-4-yl]-[3-(methoxymethyl)-1-benzothiophen-2-yl]methanone is COCc1c(C(=O)N2C[C@H](C)OC[C@@H]2C)sc2ccccc12.
What is the InChIKey of [(2S,5S)-2,5-dimethylmorpholin-4-yl]-[3-(methoxymethyl)-1-benzothiophen-2-yl]methanone?
The InChIKey is CEAPBPNVJHQAKT-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-11-9-21-12(2)8-18(11)17(19)16-14(10-20-3)13-6-4-5-7-15(13)22-16/h4-7,11-12H,8-10H2,1-3H3/t11-,12-/m0/s1.
What are the key properties of [(2S,5S)-2,5-dimethylmorpholin-4-yl]-[3-(methoxymethyl)-1-benzothiophen-2-yl]methanone?
[(2S,5S)-2,5-dimethylmorpholin-4-yl]-[3-(methoxymethyl)-1-benzothiophen-2-yl]methanone has a molecular weight of 319.43 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-2,5-dimethylmorpholin-4-yl]-[3-(methoxymethyl)-1-benzothiophen-2-yl]methanone is sourced from PubChem (CID 95280123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).