[(2'S)-2-chloro-1'-[(2-fluorophenyl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol

C20H23ClFNO2S — CID 170141216

IUPAC[(2'S)-2-chloro-1'-[(2-fluorophenyl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol
SMILESC[C@H]1CC2(CCN1Cc1ccccc1F)OCCc1c2sc(Cl)c1CO
InChIInChI=1S/C20H23ClFNO2S/c1-13-10-20(7-8-23(13)11-14-4-2-3-5-17(14)22)18-15(6-9-25-20)16(12-24)19(21)26-18/h2-5,13,24H,6-12H2,1H3/t13-,20?/m0/s1
InChIKeyZYXQXWKVOCKYAL-SZQRVLIRSA-N
MW395.93 g/mol
LogP4.49
Rot. Bonds3

About [(2'S)-2-chloro-1'-[(2-fluorophenyl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol

[(2'S)-2-chloro-1'-[(2-fluorophenyl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol (PubChem CID 170141216) has the molecular formula C20H23ClFNO2S and a molecular weight of 395.93 g/mol. Its IUPAC name is [(2'S)-2-chloro-1'-[(2-fluorophenyl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol.

Molecular Properties

Compound Name[(2'S)-2-chloro-1'-[(2-fluorophenyl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol
PubChem CID170141216
Molecular FormulaC20H23ClFNO2S
Molecular Weight395.93 g/mol
Exact Mass395.11
IUPAC Name[(2'S)-2-chloro-1'-[(2-fluorophenyl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol
SMILESC[C@H]1CC2(CCN1Cc1ccccc1F)OCCc1c2sc(Cl)c1CO
InChIInChI=1S/C20H23ClFNO2S/c1-13-10-20(7-8-23(13)11-14-4-2-3-5-17(14)22)18-15(6-9-25-20)16(12-24)19(21)26-18/h2-5,13,24H,6-12H2,1H3/t13-,20?/m0/s1
InChIKeyZYXQXWKVOCKYAL-SZQRVLIRSA-N
XLogP4.49
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.93
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2'S)-2-chloro-1'-[(2-fluorophenyl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol?
The IUPAC name of [(2'S)-2-chloro-1'-[(2-fluorophenyl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol (CID 170141216) is [(2'S)-2-chloro-1'-[(2-fluorophenyl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol.
What is the SMILES notation for [(2'S)-2-chloro-1'-[(2-fluorophenyl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol?
The canonical SMILES for [(2'S)-2-chloro-1'-[(2-fluorophenyl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol is C[C@H]1CC2(CCN1Cc1ccccc1F)OCCc1c2sc(Cl)c1CO.
What is the InChIKey of [(2'S)-2-chloro-1'-[(2-fluorophenyl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol?
The InChIKey is ZYXQXWKVOCKYAL-SZQRVLIRSA-N. The full InChI is InChI=1S/C20H23ClFNO2S/c1-13-10-20(7-8-23(13)11-14-4-2-3-5-17(14)22)18-15(6-9-25-20)16(12-24)19(21)26-18/h2-5,13,24H,6-12H2,1H3/t13-,20?/m0/s1.
What are the key properties of [(2'S)-2-chloro-1'-[(2-fluorophenyl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol?
[(2'S)-2-chloro-1'-[(2-fluorophenyl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol has a molecular weight of 395.93 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2'S)-2-chloro-1'-[(2-fluorophenyl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol is sourced from PubChem (CID 170141216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).