1-[(2'S,4S,6'S,7S)-2-chloro-2'-ethynyl-4-hydroxy-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone

C16H18ClNO3S — CID 165070727

IUPAC1-[(2'S,4S,6'S,7S)-2-chloro-2'-ethynyl-4-hydroxy-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone
SMILESC#C[C@@H]1C[C@]2(C[C@H](C)N1C(C)=O)OC[C@@H](O)c1cc(Cl)sc12
InChIInChI=1S/C16H18ClNO3S/c1-4-11-7-16(6-9(2)18(11)10(3)19)15-12(5-14(17)22-15)13(20)8-21-16/h1,5,9,11,13,20H,6-8H2,2-3H3/t9-,11+,13+,16-/m0/s1
InChIKeyUAURTRSJPDQNOG-GOBQXLPFSA-N
MW339.84 g/mol
LogP2.69
Rot. Bonds

About 1-[(2'S,4S,6'S,7S)-2-chloro-2'-ethynyl-4-hydroxy-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone

1-[(2'S,4S,6'S,7S)-2-chloro-2'-ethynyl-4-hydroxy-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone (PubChem CID 165070727) has the molecular formula C16H18ClNO3S and a molecular weight of 339.84 g/mol. Its IUPAC name is 1-[(2'S,4S,6'S,7S)-2-chloro-2'-ethynyl-4-hydroxy-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone.

Molecular Properties

Compound Name1-[(2'S,4S,6'S,7S)-2-chloro-2'-ethynyl-4-hydroxy-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone
PubChem CID165070727
Molecular FormulaC16H18ClNO3S
Molecular Weight339.84 g/mol
Exact Mass339.07
IUPAC Name1-[(2'S,4S,6'S,7S)-2-chloro-2'-ethynyl-4-hydroxy-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone
SMILESC#C[C@@H]1C[C@]2(C[C@H](C)N1C(C)=O)OC[C@@H](O)c1cc(Cl)sc12
InChIInChI=1S/C16H18ClNO3S/c1-4-11-7-16(6-9(2)18(11)10(3)19)15-12(5-14(17)22-15)13(20)8-21-16/h1,5,9,11,13,20H,6-8H2,2-3H3/t9-,11+,13+,16-/m0/s1
InChIKeyUAURTRSJPDQNOG-GOBQXLPFSA-N
XLogP2.69
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.84
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(2'S,4S,6'S,7S)-2-chloro-2'-ethynyl-4-hydroxy-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone with MolForge

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Related Compounds

(2'S,4R,7R)-2-chloro-1'-(3-hydroxybutyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
CID 176762378
(2'S,6'S)-2-chloro-2'-methyl-6'-(1-methylpyrazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
CID 177273141
(2'S,4R,7R)-2-chloro-2'-methyl-1'-[(1-pyrimidin-2-ylimidazol-4-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
CID 169139958
(2'S,4S,6'S,7S)-2-chloro-2'-[1-(2-hydroxy-2-methylpropyl)triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
CID 164725782
2,2,2-trifluoro-1-[(2'S,4S,7R)-4-hydroxy-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone
CID 169139591
2-chloro-1'-[(3-chloro-2-hydroxyphenyl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
CID 169140740
2-chloro-2'-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
CID 175725299
(2'S,7S)-2-chloro-2'-(3-methyl-1,2-oxazol-5-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
CID 169137703
2-chloro-1'-[(6-methyl-2-pyridinyl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
CID 169139298
(2'S,4S,6'S,7S)-2-chloro-2'-[1-[[4-(hydroxymethyl)oxan-4-yl]methyl]triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
CID 164725636
2-chloro-1'-(1H-pyrazol-4-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
CID 169139225
1-[(2'S,7R)-2-chloro-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone
CID 169140386

Frequently Asked Questions

What is the IUPAC name of 1-[(2'S,4S,6'S,7S)-2-chloro-2'-ethynyl-4-hydroxy-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone?
The IUPAC name of 1-[(2'S,4S,6'S,7S)-2-chloro-2'-ethynyl-4-hydroxy-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone (CID 165070727) is 1-[(2'S,4S,6'S,7S)-2-chloro-2'-ethynyl-4-hydroxy-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone.
What is the SMILES notation for 1-[(2'S,4S,6'S,7S)-2-chloro-2'-ethynyl-4-hydroxy-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone?
The canonical SMILES for 1-[(2'S,4S,6'S,7S)-2-chloro-2'-ethynyl-4-hydroxy-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone is C#C[C@@H]1C[C@]2(C[C@H](C)N1C(C)=O)OC[C@@H](O)c1cc(Cl)sc12.
What is the InChIKey of 1-[(2'S,4S,6'S,7S)-2-chloro-2'-ethynyl-4-hydroxy-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone?
The InChIKey is UAURTRSJPDQNOG-GOBQXLPFSA-N. The full InChI is InChI=1S/C16H18ClNO3S/c1-4-11-7-16(6-9(2)18(11)10(3)19)15-12(5-14(17)22-15)13(20)8-21-16/h1,5,9,11,13,20H,6-8H2,2-3H3/t9-,11+,13+,16-/m0/s1.
What are the key properties of 1-[(2'S,4S,6'S,7S)-2-chloro-2'-ethynyl-4-hydroxy-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone?
1-[(2'S,4S,6'S,7S)-2-chloro-2'-ethynyl-4-hydroxy-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone has a molecular weight of 339.84 g/mol, XLogP of 2.69, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2'S,4S,6'S,7S)-2-chloro-2'-ethynyl-4-hydroxy-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone is sourced from PubChem (CID 165070727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).