2-chloro-6-[[(2'S)-2-chloro-3-(hydroxymethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]phenol

C20H23Cl2NO3S — CID 170141207

About 2-chloro-6-[[(2'S)-2-chloro-3-(hydroxymethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]phenol

2-chloro-6-[[(2'S)-2-chloro-3-(hydroxymethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]phenol (PubChem CID 170141207) has the molecular formula C20H23Cl2NO3S and a molecular weight of 428.38 g/mol. Its IUPAC name is 2-chloro-6-[[(2'S)-2-chloro-3-(hydroxymethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]phenol.

Molecular Properties

• Compound Name: 2-chloro-6-[[(2'S)-2-chloro-3-(hydroxymethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]phenol
• PubChem CID: 170141207
• Molecular Formula: C20H23Cl2NO3S
• Molecular Weight: 428.38 g/mol
• Exact Mass: 427.08
• IUPAC Name: 2-chloro-6-[[(2'S)-2-chloro-3-(hydroxymethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]phenol
• SMILES: C[C@H]1CC2(CCN1Cc1cccc(Cl)c1O)OCCc1c2sc(Cl)c1CO
• InChI: InChI=1S/C20H23Cl2NO3S/c1-12-9-20(18-14(5-8-26-20)15(11-24)19(22)27-18)6-7-23(12)10-13-3-2-4-16(21)17(13)25/h2-4,12,24-25H,5-11H2,1H3/t12-,20?/m0/s1
• InChIKey: PZLIVXSFVZVLTI-SVZXGPMESA-N
• XLogP: 4.71
• TPSA: 52.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.38
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[[(2'S)-2-chloro-3-(hydroxymethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]phenol?

The IUPAC name of 2-chloro-6-[[(2'S)-2-chloro-3-(hydroxymethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]phenol (CID 170141207) is 2-chloro-6-[[(2'S)-2-chloro-3-(hydroxymethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]phenol.

What is the SMILES notation for 2-chloro-6-[[(2'S)-2-chloro-3-(hydroxymethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]phenol?

The canonical SMILES for 2-chloro-6-[[(2'S)-2-chloro-3-(hydroxymethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]phenol is C[C@H]1CC2(CCN1Cc1cccc(Cl)c1O)OCCc1c2sc(Cl)c1CO.

What is the InChIKey of 2-chloro-6-[[(2'S)-2-chloro-3-(hydroxymethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]phenol?

The InChIKey is PZLIVXSFVZVLTI-SVZXGPMESA-N. The full InChI is InChI=1S/C20H23Cl2NO3S/c1-12-9-20(18-14(5-8-26-20)15(11-24)19(22)27-18)6-7-23(12)10-13-3-2-4-16(21)17(13)25/h2-4,12,24-25H,5-11H2,1H3/t12-,20?/m0/s1.

What are the key properties of 2-chloro-6-[[(2'S)-2-chloro-3-(hydroxymethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]phenol?

2-chloro-6-[[(2'S)-2-chloro-3-(hydroxymethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]phenol has a molecular weight of 428.38 g/mol, XLogP of 4.71, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-6-[[(2'S)-2-chloro-3-(hydroxymethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]phenol is sourced from PubChem (CID 170141207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).