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

C16H19ClF2N4O2S — CID 163661155

IUPAC(2'S,6'S,7S)-2-chloro-4-(difluoromethyl)-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol
SMILESC[C@H]1C[C@@]2(C[C@@H](c3cn(C)nn3)N1)OCC(O)(C(F)F)c1cc(Cl)sc12
InChIInChI=1S/C16H19ClF2N4O2S/c1-8-4-15(5-10(20-8)11-6-23(2)22-21-11)13-9(3-12(17)26-13)16(24,7-25-15)14(18)19/h3,6,8,10,14,20,24H,4-5,7H2,1-2H3/t8-,10-,15-,16?/m0/s1
InChIKeyIUMJFDMMRJJAJW-XYIWVYAQSA-N
MW404.87 g/mol
LogP2.72
Rot. Bonds2

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

(2'S,6'S,7S)-2-chloro-4-(difluoromethyl)-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol (PubChem CID 163661155) has the molecular formula C16H19ClF2N4O2S and a molecular weight of 404.87 g/mol. Its IUPAC name is (2'S,6'S,7S)-2-chloro-4-(difluoromethyl)-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol.

Molecular Properties

Compound Name(2'S,6'S,7S)-2-chloro-4-(difluoromethyl)-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol
PubChem CID163661155
Molecular FormulaC16H19ClF2N4O2S
Molecular Weight404.87 g/mol
Exact Mass404.09
IUPAC Name(2'S,6'S,7S)-2-chloro-4-(difluoromethyl)-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol
SMILESC[C@H]1C[C@@]2(C[C@@H](c3cn(C)nn3)N1)OCC(O)(C(F)F)c1cc(Cl)sc12
InChIInChI=1S/C16H19ClF2N4O2S/c1-8-4-15(5-10(20-8)11-6-23(2)22-21-11)13-9(3-12(17)26-13)16(24,7-25-15)14(18)19/h3,6,8,10,14,20,24H,4-5,7H2,1-2H3/t8-,10-,15-,16?/m0/s1
InChIKeyIUMJFDMMRJJAJW-XYIWVYAQSA-N
XLogP2.72
TPSA72.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.87
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (2'S,6'S,7S)-2-chloro-4-(difluoromethyl)-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol?
The IUPAC name of (2'S,6'S,7S)-2-chloro-4-(difluoromethyl)-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol (CID 163661155) is (2'S,6'S,7S)-2-chloro-4-(difluoromethyl)-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol.
What is the SMILES notation for (2'S,6'S,7S)-2-chloro-4-(difluoromethyl)-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol?
The canonical SMILES for (2'S,6'S,7S)-2-chloro-4-(difluoromethyl)-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol is C[C@H]1C[C@@]2(C[C@@H](c3cn(C)nn3)N1)OCC(O)(C(F)F)c1cc(Cl)sc12.
What is the InChIKey of (2'S,6'S,7S)-2-chloro-4-(difluoromethyl)-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol?
The InChIKey is IUMJFDMMRJJAJW-XYIWVYAQSA-N. The full InChI is InChI=1S/C16H19ClF2N4O2S/c1-8-4-15(5-10(20-8)11-6-23(2)22-21-11)13-9(3-12(17)26-13)16(24,7-25-15)14(18)19/h3,6,8,10,14,20,24H,4-5,7H2,1-2H3/t8-,10-,15-,16?/m0/s1.
What are the key properties of (2'S,6'S,7S)-2-chloro-4-(difluoromethyl)-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol?
(2'S,6'S,7S)-2-chloro-4-(difluoromethyl)-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol has a molecular weight of 404.87 g/mol, XLogP of 2.72, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,6'S,7S)-2-chloro-4-(difluoromethyl)-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol is sourced from PubChem (CID 163661155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).