(2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-(3-methylsulfonylpropyl)triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]

C18H23ClF2N4O3S2 — CID 164725590

IUPAC(2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-(3-methylsulfonylpropyl)triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
SMILESC[C@H]1C[C@@]2(C[C@@H](c3cn(CCCS(C)(=O)=O)nn3)N1)OCC(F)(F)c1cc(Cl)sc12
InChIInChI=1S/C18H23ClF2N4O3S2/c1-11-7-17(16-12(6-15(19)29-16)18(20,21)10-28-17)8-13(22-11)14-9-25(24-23-14)4-3-5-30(2,26)27/h6,9,11,13,22H,3-5,7-8,10H2,1-2H3/t11-,13-,17-/m0/s1
InChIKeyQHXZLJJNOQBEFT-BNLOLNQZSA-N
MW480.99 g/mol
LogP3.26
Rot. Bonds5

About (2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-(3-methylsulfonylpropyl)triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]

(2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-(3-methylsulfonylpropyl)triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] (PubChem CID 164725590) has the molecular formula C18H23ClF2N4O3S2 and a molecular weight of 480.99 g/mol. Its IUPAC name is (2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-(3-methylsulfonylpropyl)triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine].

Molecular Properties

Compound Name(2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-(3-methylsulfonylpropyl)triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
PubChem CID164725590
Molecular FormulaC18H23ClF2N4O3S2
Molecular Weight480.99 g/mol
Exact Mass480.09
IUPAC Name(2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-(3-methylsulfonylpropyl)triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
SMILESC[C@H]1C[C@@]2(C[C@@H](c3cn(CCCS(C)(=O)=O)nn3)N1)OCC(F)(F)c1cc(Cl)sc12
InChIInChI=1S/C18H23ClF2N4O3S2/c1-11-7-17(16-12(6-15(19)29-16)18(20,21)10-28-17)8-13(22-11)14-9-25(24-23-14)4-3-5-30(2,26)27/h6,9,11,13,22H,3-5,7-8,10H2,1-2H3/t11-,13-,17-/m0/s1
InChIKeyQHXZLJJNOQBEFT-BNLOLNQZSA-N
XLogP3.26
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.99
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-(3-methylsulfonylpropyl)triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-(3-methylsulfonylpropyl)triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?
The IUPAC name of (2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-(3-methylsulfonylpropyl)triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] (CID 164725590) is (2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-(3-methylsulfonylpropyl)triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine].
What is the SMILES notation for (2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-(3-methylsulfonylpropyl)triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?
The canonical SMILES for (2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-(3-methylsulfonylpropyl)triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] is C[C@H]1C[C@@]2(C[C@@H](c3cn(CCCS(C)(=O)=O)nn3)N1)OCC(F)(F)c1cc(Cl)sc12.
What is the InChIKey of (2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-(3-methylsulfonylpropyl)triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?
The InChIKey is QHXZLJJNOQBEFT-BNLOLNQZSA-N. The full InChI is InChI=1S/C18H23ClF2N4O3S2/c1-11-7-17(16-12(6-15(19)29-16)18(20,21)10-28-17)8-13(22-11)14-9-25(24-23-14)4-3-5-30(2,26)27/h6,9,11,13,22H,3-5,7-8,10H2,1-2H3/t11-,13-,17-/m0/s1.
What are the key properties of (2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-(3-methylsulfonylpropyl)triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?
(2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-(3-methylsulfonylpropyl)triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] has a molecular weight of 480.99 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-(3-methylsulfonylpropyl)triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] is sourced from PubChem (CID 164725590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).