[(2S,4S)-2-(4-hydroxybutoxy)-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-yl]-morpholin-4-ylmethanone

C18H25NO5S — CID 23958605

IUPAC[(2S,4S)-2-(4-hydroxybutoxy)-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-yl]-morpholin-4-ylmethanone
SMILESO=C(C1=C[C@@H](c2cccs2)C[C@@H](OCCCCO)O1)N1CCOCC1
InChIInChI=1S/C18H25NO5S/c20-7-1-2-8-23-17-13-14(16-4-3-11-25-16)12-15(24-17)18(21)19-5-9-22-10-6-19/h3-4,11-12,14,17,20H,1-2,5-10,13H2/t14-,17+/m1/s1
InChIKeyAGXPXAQLAXEUPQ-PBHICJAKSA-N
MW367.47 g/mol
LogP2.11
Rot. Bonds7

About [(2S,4S)-2-(4-hydroxybutoxy)-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-yl]-morpholin-4-ylmethanone

[(2S,4S)-2-(4-hydroxybutoxy)-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-yl]-morpholin-4-ylmethanone (PubChem CID 23958605) has the molecular formula C18H25NO5S and a molecular weight of 367.47 g/mol. Its IUPAC name is [(2S,4S)-2-(4-hydroxybutoxy)-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[(2S,4S)-2-(4-hydroxybutoxy)-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-yl]-morpholin-4-ylmethanone
PubChem CID23958605
Molecular FormulaC18H25NO5S
Molecular Weight367.47 g/mol
Exact Mass367.15
IUPAC Name[(2S,4S)-2-(4-hydroxybutoxy)-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-yl]-morpholin-4-ylmethanone
SMILESO=C(C1=C[C@@H](c2cccs2)C[C@@H](OCCCCO)O1)N1CCOCC1
InChIInChI=1S/C18H25NO5S/c20-7-1-2-8-23-17-13-14(16-4-3-11-25-16)12-15(24-17)18(21)19-5-9-22-10-6-19/h3-4,11-12,14,17,20H,1-2,5-10,13H2/t14-,17+/m1/s1
InChIKeyAGXPXAQLAXEUPQ-PBHICJAKSA-N
XLogP2.11
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(2S,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-yl]-morpholin-4-ylmethanone
CID 23760564
[2-(4-hydroxybutoxy)-4-propan-2-yl-3,4-dihydro-2H-pyran-6-yl]-morpholin-4-ylmethanone
CID 4564283
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2S,4S)-2-pentoxy-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-yl]methanone
CID 59148250
(2R,4R)-N-(4-hydroxyphenyl)-2-(3-hydroxypropoxy)-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-carboxamide
CID 6672185
[(2S,4S)-4-(4-bromophenyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone
CID 44511242
(2R,4R)-2-(4-hydroxybutoxy)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 6669613
[(2S,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)methanone
CID 6667190
[4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 3290615
(2R,4R)-2-[2-(2-hydroxyethoxy)ethoxy]-N-(2-hydroxyphenyl)-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-carboxamide
CID 6672244
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2S,4S)-4-(9H-fluoren-3-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-yl]methanone
CID 23844007
(2R,4R)-2-(4-hydroxybutoxy)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
CID 23975630
(2R,4R)-2-(4-hydroxybutoxy)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 24746680

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-2-(4-hydroxybutoxy)-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-yl]-morpholin-4-ylmethanone?
The IUPAC name of [(2S,4S)-2-(4-hydroxybutoxy)-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-yl]-morpholin-4-ylmethanone (CID 23958605) is [(2S,4S)-2-(4-hydroxybutoxy)-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [(2S,4S)-2-(4-hydroxybutoxy)-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [(2S,4S)-2-(4-hydroxybutoxy)-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-yl]-morpholin-4-ylmethanone is O=C(C1=C[C@@H](c2cccs2)C[C@@H](OCCCCO)O1)N1CCOCC1.
What is the InChIKey of [(2S,4S)-2-(4-hydroxybutoxy)-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-yl]-morpholin-4-ylmethanone?
The InChIKey is AGXPXAQLAXEUPQ-PBHICJAKSA-N. The full InChI is InChI=1S/C18H25NO5S/c20-7-1-2-8-23-17-13-14(16-4-3-11-25-16)12-15(24-17)18(21)19-5-9-22-10-6-19/h3-4,11-12,14,17,20H,1-2,5-10,13H2/t14-,17+/m1/s1.
What are the key properties of [(2S,4S)-2-(4-hydroxybutoxy)-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-yl]-morpholin-4-ylmethanone?
[(2S,4S)-2-(4-hydroxybutoxy)-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-yl]-morpholin-4-ylmethanone has a molecular weight of 367.47 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-2-(4-hydroxybutoxy)-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 23958605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).