[(2S,6S)-2,6-dimethylmorpholin-4-yl]-[3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone

C20H21N3O3S — CID 52536227

IUPAC[(2S,6S)-2,6-dimethylmorpholin-4-yl]-[3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone
SMILESC[C@H]1CN(C(=O)c2oc3ccccc3c2CSc2ncccn2)C[C@H](C)O1
InChIInChI=1S/C20H21N3O3S/c1-13-10-23(11-14(2)25-13)19(24)18-16(12-27-20-21-8-5-9-22-20)15-6-3-4-7-17(15)26-18/h3-9,13-14H,10-12H2,1-2H3/t13-,14-/m0/s1
InChIKeyPIIFSMLJIYWMPL-KBPBESRZSA-N
MW383.47 g/mol
LogP3.76
Rot. Bonds4

About [(2S,6S)-2,6-dimethylmorpholin-4-yl]-[3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone

[(2S,6S)-2,6-dimethylmorpholin-4-yl]-[3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone (PubChem CID 52536227) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is [(2S,6S)-2,6-dimethylmorpholin-4-yl]-[3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone.

Molecular Properties

Compound Name[(2S,6S)-2,6-dimethylmorpholin-4-yl]-[3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone
PubChem CID52536227
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name[(2S,6S)-2,6-dimethylmorpholin-4-yl]-[3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone
SMILESC[C@H]1CN(C(=O)c2oc3ccccc3c2CSc2ncccn2)C[C@H](C)O1
InChIInChI=1S/C20H21N3O3S/c1-13-10-23(11-14(2)25-13)19(24)18-16(12-27-20-21-8-5-9-22-20)15-6-3-4-7-17(15)26-18/h3-9,13-14H,10-12H2,1-2H3/t13-,14-/m0/s1
InChIKeyPIIFSMLJIYWMPL-KBPBESRZSA-N
XLogP3.76
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2S,6S)-2,6-dimethylmorpholin-4-yl]-[3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone with MolForge

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Related Compounds

pyrrolidin-1-yl-[3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone
CID 17408892
N,N-bis(2-methoxyethyl)-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 47084036
[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone
CID 55601347
3-[(5-methylpyrimidin-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid
CID 61382547
(3-methylpiperazin-1-yl)-[3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone;hydrochloride
CID 119577819
N-(2-imidazol-1-ylethyl)-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 51129784
[3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-yl]-piperidin-1-ylmethanone
CID 39754453
[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone
CID 71927991
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 39902934
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-yl]methanone
CID 52516268
N-[6-(dimethylamino)-2-pyridinyl]-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 75452922
[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7552974

Frequently Asked Questions

What is the IUPAC name of [(2S,6S)-2,6-dimethylmorpholin-4-yl]-[3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone?
The IUPAC name of [(2S,6S)-2,6-dimethylmorpholin-4-yl]-[3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone (CID 52536227) is [(2S,6S)-2,6-dimethylmorpholin-4-yl]-[3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone.
What is the SMILES notation for [(2S,6S)-2,6-dimethylmorpholin-4-yl]-[3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone?
The canonical SMILES for [(2S,6S)-2,6-dimethylmorpholin-4-yl]-[3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone is C[C@H]1CN(C(=O)c2oc3ccccc3c2CSc2ncccn2)C[C@H](C)O1.
What is the InChIKey of [(2S,6S)-2,6-dimethylmorpholin-4-yl]-[3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone?
The InChIKey is PIIFSMLJIYWMPL-KBPBESRZSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-13-10-23(11-14(2)25-13)19(24)18-16(12-27-20-21-8-5-9-22-20)15-6-3-4-7-17(15)26-18/h3-9,13-14H,10-12H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of [(2S,6S)-2,6-dimethylmorpholin-4-yl]-[3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone?
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-[3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone has a molecular weight of 383.47 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6S)-2,6-dimethylmorpholin-4-yl]-[3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone is sourced from PubChem (CID 52536227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).