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]-2,2,2-trifluoroethanone

C16H15ClF3NO3S — CID 164725830

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]-2,2,2-trifluoroethanone
SMILESC#C[C@@H]1C[C@]2(C[C@H](C)N1C(=O)C(F)(F)F)OC[C@@H](O)c1cc(Cl)sc12
InChIInChI=1S/C16H15ClF3NO3S/c1-3-9-6-15(5-8(2)21(9)14(23)16(18,19)20)13-10(4-12(17)25-13)11(22)7-24-15/h1,4,8-9,11,22H,5-7H2,2H3/t8-,9+,11+,15-/m0/s1
InChIKeySNFFRQLHWIGJKD-GEYZGQBZSA-N
MW393.81 g/mol
LogP3.24
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]-2,2,2-trifluoroethanone

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]-2,2,2-trifluoroethanone (PubChem CID 164725830) has the molecular formula C16H15ClF3NO3S and a molecular weight of 393.81 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]-2,2,2-trifluoroethanone.

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]-2,2,2-trifluoroethanone
PubChem CID164725830
Molecular FormulaC16H15ClF3NO3S
Molecular Weight393.81 g/mol
Exact Mass393.04
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]-2,2,2-trifluoroethanone
SMILESC#C[C@@H]1C[C@]2(C[C@H](C)N1C(=O)C(F)(F)F)OC[C@@H](O)c1cc(Cl)sc12
InChIInChI=1S/C16H15ClF3NO3S/c1-3-9-6-15(5-8(2)21(9)14(23)16(18,19)20)13-10(4-12(17)25-13)11(22)7-24-15/h1,4,8-9,11,22H,5-7H2,2H3/t8-,9+,11+,15-/m0/s1
InChIKeySNFFRQLHWIGJKD-GEYZGQBZSA-N
XLogP3.24
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.81
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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]-2,2,2-trifluoroethanone?
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]-2,2,2-trifluoroethanone (CID 164725830) 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]-2,2,2-trifluoroethanone.
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]-2,2,2-trifluoroethanone?
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]-2,2,2-trifluoroethanone is C#C[C@@H]1C[C@]2(C[C@H](C)N1C(=O)C(F)(F)F)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]-2,2,2-trifluoroethanone?
The InChIKey is SNFFRQLHWIGJKD-GEYZGQBZSA-N. The full InChI is InChI=1S/C16H15ClF3NO3S/c1-3-9-6-15(5-8(2)21(9)14(23)16(18,19)20)13-10(4-12(17)25-13)11(22)7-24-15/h1,4,8-9,11,22H,5-7H2,2H3/t8-,9+,11+,15-/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]-2,2,2-trifluoroethanone?
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]-2,2,2-trifluoroethanone has a molecular weight of 393.81 g/mol, XLogP of 3.24, 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]-2,2,2-trifluoroethanone is sourced from PubChem (CID 164725830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).