[(2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]methyl benzoate

C20H22ClNO3S — CID 164725686

IUPAC[(2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]methyl benzoate
SMILESC[C@H]1C[C@@]2(C[C@@H](COC(=O)c3ccccc3)N1)OCCc1cc(Cl)sc12
InChIInChI=1S/C20H22ClNO3S/c1-13-10-20(18-15(7-8-25-20)9-17(21)26-18)11-16(22-13)12-24-19(23)14-5-3-2-4-6-14/h2-6,9,13,16,22H,7-8,10-12H2,1H3/t13-,16-,20-/m0/s1
InChIKeyNWXDUHMDZLCXOE-RISOHXOYSA-N
MW391.92 g/mol
LogP4.17
Rot. Bonds3

About [(2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]methyl benzoate

[(2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]methyl benzoate (PubChem CID 164725686) has the molecular formula C20H22ClNO3S and a molecular weight of 391.92 g/mol. Its IUPAC name is [(2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]methyl benzoate.

Molecular Properties

Compound Name[(2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]methyl benzoate
PubChem CID164725686
Molecular FormulaC20H22ClNO3S
Molecular Weight391.92 g/mol
Exact Mass391.10
IUPAC Name[(2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]methyl benzoate
SMILESC[C@H]1C[C@@]2(C[C@@H](COC(=O)c3ccccc3)N1)OCCc1cc(Cl)sc12
InChIInChI=1S/C20H22ClNO3S/c1-13-10-20(18-15(7-8-25-20)9-17(21)26-18)11-16(22-13)12-24-19(23)14-5-3-2-4-6-14/h2-6,9,13,16,22H,7-8,10-12H2,1H3/t13-,16-,20-/m0/s1
InChIKeyNWXDUHMDZLCXOE-RISOHXOYSA-N
XLogP4.17
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.92
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]methyl benzoate?
The IUPAC name of [(2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]methyl benzoate (CID 164725686) is [(2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]methyl benzoate.
What is the SMILES notation for [(2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]methyl benzoate?
The canonical SMILES for [(2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]methyl benzoate is C[C@H]1C[C@@]2(C[C@@H](COC(=O)c3ccccc3)N1)OCCc1cc(Cl)sc12.
What is the InChIKey of [(2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]methyl benzoate?
The InChIKey is NWXDUHMDZLCXOE-RISOHXOYSA-N. The full InChI is InChI=1S/C20H22ClNO3S/c1-13-10-20(18-15(7-8-25-20)9-17(21)26-18)11-16(22-13)12-24-19(23)14-5-3-2-4-6-14/h2-6,9,13,16,22H,7-8,10-12H2,1H3/t13-,16-,20-/m0/s1.
What are the key properties of [(2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]methyl benzoate?
[(2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]methyl benzoate has a molecular weight of 391.92 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]methyl benzoate is sourced from PubChem (CID 164725686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).