(2S,4S)-2'-chloro-2-(3-methyl-1,2-dihydrotriazol-5-yl)-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one

C16H16ClF3N4O3S — CID 169137699

IUPAC(2S,4S)-2'-chloro-2-(3-methyl-1,2-dihydrotriazol-5-yl)-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one
SMILESCN1C=C([C@@H]2C[C@]3(CCN2C(=O)C(F)(F)F)OCC(=O)c2cc(Cl)sc23)NN1
InChIInChI=1S/C16H16ClF3N4O3S/c1-23-6-9(21-22-23)10-5-15(2-3-24(10)14(26)16(18,19)20)13-8(4-12(17)28-13)11(25)7-27-15/h4,6,10,21-22H,2-3,5,7H2,1H3/t10-,15-/m0/s1
InChIKeyNWSZDGCOPMPQQF-BONVTDFDSA-N
MW436.84 g/mol
LogP2.16
Rot. Bonds1

About (2S,4S)-2'-chloro-2-(3-methyl-1,2-dihydrotriazol-5-yl)-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one

(2S,4S)-2'-chloro-2-(3-methyl-1,2-dihydrotriazol-5-yl)-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one (PubChem CID 169137699) has the molecular formula C16H16ClF3N4O3S and a molecular weight of 436.84 g/mol. Its IUPAC name is (2S,4S)-2'-chloro-2-(3-methyl-1,2-dihydrotriazol-5-yl)-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one.

Molecular Properties

Compound Name(2S,4S)-2'-chloro-2-(3-methyl-1,2-dihydrotriazol-5-yl)-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one
PubChem CID169137699
Molecular FormulaC16H16ClF3N4O3S
Molecular Weight436.84 g/mol
Exact Mass436.06
IUPAC Name(2S,4S)-2'-chloro-2-(3-methyl-1,2-dihydrotriazol-5-yl)-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one
SMILESCN1C=C([C@@H]2C[C@]3(CCN2C(=O)C(F)(F)F)OCC(=O)c2cc(Cl)sc23)NN1
InChIInChI=1S/C16H16ClF3N4O3S/c1-23-6-9(21-22-23)10-5-15(2-3-24(10)14(26)16(18,19)20)13-8(4-12(17)28-13)11(25)7-27-15/h4,6,10,21-22H,2-3,5,7H2,1H3/t10-,15-/m0/s1
InChIKeyNWSZDGCOPMPQQF-BONVTDFDSA-N
XLogP2.16
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.84
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2'-chloro-2-(3-methyl-1,2-dihydrotriazol-5-yl)-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one?
The IUPAC name of (2S,4S)-2'-chloro-2-(3-methyl-1,2-dihydrotriazol-5-yl)-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one (CID 169137699) is (2S,4S)-2'-chloro-2-(3-methyl-1,2-dihydrotriazol-5-yl)-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one.
What is the SMILES notation for (2S,4S)-2'-chloro-2-(3-methyl-1,2-dihydrotriazol-5-yl)-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one?
The canonical SMILES for (2S,4S)-2'-chloro-2-(3-methyl-1,2-dihydrotriazol-5-yl)-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one is CN1C=C([C@@H]2C[C@]3(CCN2C(=O)C(F)(F)F)OCC(=O)c2cc(Cl)sc23)NN1.
What is the InChIKey of (2S,4S)-2'-chloro-2-(3-methyl-1,2-dihydrotriazol-5-yl)-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one?
The InChIKey is NWSZDGCOPMPQQF-BONVTDFDSA-N. The full InChI is InChI=1S/C16H16ClF3N4O3S/c1-23-6-9(21-22-23)10-5-15(2-3-24(10)14(26)16(18,19)20)13-8(4-12(17)28-13)11(25)7-27-15/h4,6,10,21-22H,2-3,5,7H2,1H3/t10-,15-/m0/s1.
What are the key properties of (2S,4S)-2'-chloro-2-(3-methyl-1,2-dihydrotriazol-5-yl)-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one?
(2S,4S)-2'-chloro-2-(3-methyl-1,2-dihydrotriazol-5-yl)-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one has a molecular weight of 436.84 g/mol, XLogP of 2.16, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2'-chloro-2-(3-methyl-1,2-dihydrotriazol-5-yl)-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one is sourced from PubChem (CID 169137699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).