(2'S,6'S,7S)-2-chloro-2'-ethynyl-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]

C14H14ClF2NOS — CID 164725609

IUPAC(2'S,6'S,7S)-2-chloro-2'-ethynyl-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
SMILESC#C[C@@H]1C[C@]2(C[C@H](C)N1)OCC(F)(F)c1cc(Cl)sc12
InChIInChI=1S/C14H14ClF2NOS/c1-3-9-6-13(5-8(2)18-9)12-10(4-11(15)20-12)14(16,17)7-19-13/h1,4,8-9,18H,5-7H2,2H3/t8-,9+,13-/m0/s1
InChIKeyPWMKANRIMYKZAN-RWEMILLDSA-N
MW317.79 g/mol
LogP3.49
Rot. Bonds

About (2'S,6'S,7S)-2-chloro-2'-ethynyl-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]

(2'S,6'S,7S)-2-chloro-2'-ethynyl-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] (PubChem CID 164725609) has the molecular formula C14H14ClF2NOS and a molecular weight of 317.79 g/mol. Its IUPAC name is (2'S,6'S,7S)-2-chloro-2'-ethynyl-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine].

Molecular Properties

Compound Name(2'S,6'S,7S)-2-chloro-2'-ethynyl-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
PubChem CID164725609
Molecular FormulaC14H14ClF2NOS
Molecular Weight317.79 g/mol
Exact Mass317.05
IUPAC Name(2'S,6'S,7S)-2-chloro-2'-ethynyl-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
SMILESC#C[C@@H]1C[C@]2(C[C@H](C)N1)OCC(F)(F)c1cc(Cl)sc12
InChIInChI=1S/C14H14ClF2NOS/c1-3-9-6-13(5-8(2)18-9)12-10(4-11(15)20-12)14(16,17)7-19-13/h1,4,8-9,18H,5-7H2,2H3/t8-,9+,13-/m0/s1
InChIKeyPWMKANRIMYKZAN-RWEMILLDSA-N
XLogP3.49
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.79
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (2'S,6'S,7S)-2-chloro-2'-ethynyl-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?
The IUPAC name of (2'S,6'S,7S)-2-chloro-2'-ethynyl-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] (CID 164725609) is (2'S,6'S,7S)-2-chloro-2'-ethynyl-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine].
What is the SMILES notation for (2'S,6'S,7S)-2-chloro-2'-ethynyl-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?
The canonical SMILES for (2'S,6'S,7S)-2-chloro-2'-ethynyl-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] is C#C[C@@H]1C[C@]2(C[C@H](C)N1)OCC(F)(F)c1cc(Cl)sc12.
What is the InChIKey of (2'S,6'S,7S)-2-chloro-2'-ethynyl-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?
The InChIKey is PWMKANRIMYKZAN-RWEMILLDSA-N. The full InChI is InChI=1S/C14H14ClF2NOS/c1-3-9-6-13(5-8(2)18-9)12-10(4-11(15)20-12)14(16,17)7-19-13/h1,4,8-9,18H,5-7H2,2H3/t8-,9+,13-/m0/s1.
What are the key properties of (2'S,6'S,7S)-2-chloro-2'-ethynyl-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?
(2'S,6'S,7S)-2-chloro-2'-ethynyl-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] has a molecular weight of 317.79 g/mol, XLogP of 3.49, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,6'S,7S)-2-chloro-2'-ethynyl-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] is sourced from PubChem (CID 164725609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).