(2'S,4S,6'S,7S)-2-chloro-2'-methyl-6'-[1-[(2-methylpyrimidin-5-yl)methyl]triazol-4-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol

C20H23ClN6O2S — CID 164725579

IUPAC(2'S,4S,6'S,7S)-2-chloro-2'-methyl-6'-[1-[(2-methylpyrimidin-5-yl)methyl]triazol-4-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
SMILESCc1ncc(Cn2cc([C@@H]3C[C@]4(C[C@H](C)N3)OC[C@@H](O)c3cc(Cl)sc34)nn2)cn1
InChIInChI=1S/C20H23ClN6O2S/c1-11-4-20(19-14(3-18(21)30-19)17(28)10-29-20)5-15(24-11)16-9-27(26-25-16)8-13-6-22-12(2)23-7-13/h3,6-7,9,11,15,17,24,28H,4-5,8,10H2,1-2H3/t11-,15-,17+,20-/m0/s1
InChIKeyDNOXONCYEFVYKZ-KJCLSZHRSA-N
MW446.96 g/mol
LogP2.91
Rot. Bonds3

About (2'S,4S,6'S,7S)-2-chloro-2'-methyl-6'-[1-[(2-methylpyrimidin-5-yl)methyl]triazol-4-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol

(2'S,4S,6'S,7S)-2-chloro-2'-methyl-6'-[1-[(2-methylpyrimidin-5-yl)methyl]triazol-4-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol (PubChem CID 164725579) has the molecular formula C20H23ClN6O2S and a molecular weight of 446.96 g/mol. Its IUPAC name is (2'S,4S,6'S,7S)-2-chloro-2'-methyl-6'-[1-[(2-methylpyrimidin-5-yl)methyl]triazol-4-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol.

Molecular Properties

Compound Name(2'S,4S,6'S,7S)-2-chloro-2'-methyl-6'-[1-[(2-methylpyrimidin-5-yl)methyl]triazol-4-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
PubChem CID164725579
Molecular FormulaC20H23ClN6O2S
Molecular Weight446.96 g/mol
Exact Mass446.13
IUPAC Name(2'S,4S,6'S,7S)-2-chloro-2'-methyl-6'-[1-[(2-methylpyrimidin-5-yl)methyl]triazol-4-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
SMILESCc1ncc(Cn2cc([C@@H]3C[C@]4(C[C@H](C)N3)OC[C@@H](O)c3cc(Cl)sc34)nn2)cn1
InChIInChI=1S/C20H23ClN6O2S/c1-11-4-20(19-14(3-18(21)30-19)17(28)10-29-20)5-15(24-11)16-9-27(26-25-16)8-13-6-22-12(2)23-7-13/h3,6-7,9,11,15,17,24,28H,4-5,8,10H2,1-2H3/t11-,15-,17+,20-/m0/s1
InChIKeyDNOXONCYEFVYKZ-KJCLSZHRSA-N
XLogP2.91
TPSA97.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.96
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2'S,4S,6'S,7S)-2-chloro-2'-methyl-6'-[1-[(2-methylpyrimidin-5-yl)methyl]triazol-4-yl]spiro[4,5-dihydrothieno[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,4S,6'S,7S)-2-chloro-2'-methyl-6'-[1-[(2-methylpyrimidin-5-yl)methyl]triazol-4-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol?
The IUPAC name of (2'S,4S,6'S,7S)-2-chloro-2'-methyl-6'-[1-[(2-methylpyrimidin-5-yl)methyl]triazol-4-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol (CID 164725579) is (2'S,4S,6'S,7S)-2-chloro-2'-methyl-6'-[1-[(2-methylpyrimidin-5-yl)methyl]triazol-4-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol.
What is the SMILES notation for (2'S,4S,6'S,7S)-2-chloro-2'-methyl-6'-[1-[(2-methylpyrimidin-5-yl)methyl]triazol-4-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol?
The canonical SMILES for (2'S,4S,6'S,7S)-2-chloro-2'-methyl-6'-[1-[(2-methylpyrimidin-5-yl)methyl]triazol-4-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol is Cc1ncc(Cn2cc([C@@H]3C[C@]4(C[C@H](C)N3)OC[C@@H](O)c3cc(Cl)sc34)nn2)cn1.
What is the InChIKey of (2'S,4S,6'S,7S)-2-chloro-2'-methyl-6'-[1-[(2-methylpyrimidin-5-yl)methyl]triazol-4-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol?
The InChIKey is DNOXONCYEFVYKZ-KJCLSZHRSA-N. The full InChI is InChI=1S/C20H23ClN6O2S/c1-11-4-20(19-14(3-18(21)30-19)17(28)10-29-20)5-15(24-11)16-9-27(26-25-16)8-13-6-22-12(2)23-7-13/h3,6-7,9,11,15,17,24,28H,4-5,8,10H2,1-2H3/t11-,15-,17+,20-/m0/s1.
What are the key properties of (2'S,4S,6'S,7S)-2-chloro-2'-methyl-6'-[1-[(2-methylpyrimidin-5-yl)methyl]triazol-4-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol?
(2'S,4S,6'S,7S)-2-chloro-2'-methyl-6'-[1-[(2-methylpyrimidin-5-yl)methyl]triazol-4-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol has a molecular weight of 446.96 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,4S,6'S,7S)-2-chloro-2'-methyl-6'-[1-[(2-methylpyrimidin-5-yl)methyl]triazol-4-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol is sourced from PubChem (CID 164725579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).