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

C23H29ClN2O5S — CID 169139160

IUPAC2-[5-[[(2'S,7R)-2-chloro-3-(hydroxymethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]-2-methoxyphenoxy]acetamide
SMILESCOc1ccc(CN2CC[C@]3(C[C@@H]2C)OCCc2c3sc(Cl)c2CO)cc1OCC(N)=O
InChIInChI=1S/C23H29ClN2O5S/c1-14-10-23(21-16(5-8-31-23)17(12-27)22(24)32-21)6-7-26(14)11-15-3-4-18(29-2)19(9-15)30-13-20(25)28/h3-4,9,14,27H,5-8,10-13H2,1-2H3,(H2,25,28)/t14-,23+/m0/s1
InChIKeyRPQALCXMMJMMIQ-LFVRLGFBSA-N
MW481.01 g/mol
LogP3.22
Rot. Bonds7

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

2-[5-[[(2'S,7R)-2-chloro-3-(hydroxymethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]-2-methoxyphenoxy]acetamide (PubChem CID 169139160) has the molecular formula C23H29ClN2O5S and a molecular weight of 481.01 g/mol. Its IUPAC name is 2-[5-[[(2'S,7R)-2-chloro-3-(hydroxymethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]-2-methoxyphenoxy]acetamide.

Molecular Properties

Compound Name2-[5-[[(2'S,7R)-2-chloro-3-(hydroxymethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]-2-methoxyphenoxy]acetamide
PubChem CID169139160
Molecular FormulaC23H29ClN2O5S
Molecular Weight481.01 g/mol
Exact Mass480.15
IUPAC Name2-[5-[[(2'S,7R)-2-chloro-3-(hydroxymethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]-2-methoxyphenoxy]acetamide
SMILESCOc1ccc(CN2CC[C@]3(C[C@@H]2C)OCCc2c3sc(Cl)c2CO)cc1OCC(N)=O
InChIInChI=1S/C23H29ClN2O5S/c1-14-10-23(21-16(5-8-31-23)17(12-27)22(24)32-21)6-7-26(14)11-15-3-4-18(29-2)19(9-15)30-13-20(25)28/h3-4,9,14,27H,5-8,10-13H2,1-2H3,(H2,25,28)/t14-,23+/m0/s1
InChIKeyRPQALCXMMJMMIQ-LFVRLGFBSA-N
XLogP3.22
TPSA94.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.01
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[5-[[(2'S,7R)-2-chloro-3-(hydroxymethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]-2-methoxyphenoxy]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(2'S,7R)-2-chloro-3-(hydroxymethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]-2-methoxyphenoxy]acetamide?
The IUPAC name of 2-[5-[[(2'S,7R)-2-chloro-3-(hydroxymethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]-2-methoxyphenoxy]acetamide (CID 169139160) is 2-[5-[[(2'S,7R)-2-chloro-3-(hydroxymethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]-2-methoxyphenoxy]acetamide.
What is the SMILES notation for 2-[5-[[(2'S,7R)-2-chloro-3-(hydroxymethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]-2-methoxyphenoxy]acetamide?
The canonical SMILES for 2-[5-[[(2'S,7R)-2-chloro-3-(hydroxymethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]-2-methoxyphenoxy]acetamide is COc1ccc(CN2CC[C@]3(C[C@@H]2C)OCCc2c3sc(Cl)c2CO)cc1OCC(N)=O.
What is the InChIKey of 2-[5-[[(2'S,7R)-2-chloro-3-(hydroxymethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]-2-methoxyphenoxy]acetamide?
The InChIKey is RPQALCXMMJMMIQ-LFVRLGFBSA-N. The full InChI is InChI=1S/C23H29ClN2O5S/c1-14-10-23(21-16(5-8-31-23)17(12-27)22(24)32-21)6-7-26(14)11-15-3-4-18(29-2)19(9-15)30-13-20(25)28/h3-4,9,14,27H,5-8,10-13H2,1-2H3,(H2,25,28)/t14-,23+/m0/s1.
What are the key properties of 2-[5-[[(2'S,7R)-2-chloro-3-(hydroxymethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]-2-methoxyphenoxy]acetamide?
2-[5-[[(2'S,7R)-2-chloro-3-(hydroxymethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]-2-methoxyphenoxy]acetamide has a molecular weight of 481.01 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[(2'S,7R)-2-chloro-3-(hydroxymethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]-2-methoxyphenoxy]acetamide is sourced from PubChem (CID 169139160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).