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

C19H21ClFNO2S — CID 164726051

IUPAC(2'S,6'S,7S)-2-chloro-2'-(2-fluoro-4-methoxyphenyl)-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
SMILESCOc1ccc([C@@H]2C[C@]3(C[C@H](C)N2)OCCc2cc(Cl)sc23)c(F)c1
InChIInChI=1S/C19H21ClFNO2S/c1-11-9-19(18-12(5-6-24-19)7-17(20)25-18)10-16(22-11)14-4-3-13(23-2)8-15(14)21/h3-4,7-8,11,16,22H,5-6,9-10H2,1-2H3/t11-,16-,19-/m0/s1
InChIKeyXUXNLYJMGQUPDZ-UTLVKMTRSA-N
MW381.90 g/mol
LogP4.83
Rot. Bonds2

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

(2'S,6'S,7S)-2-chloro-2'-(2-fluoro-4-methoxyphenyl)-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (PubChem CID 164726051) has the molecular formula C19H21ClFNO2S and a molecular weight of 381.90 g/mol. Its IUPAC name is (2'S,6'S,7S)-2-chloro-2'-(2-fluoro-4-methoxyphenyl)-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine].

Molecular Properties

Compound Name(2'S,6'S,7S)-2-chloro-2'-(2-fluoro-4-methoxyphenyl)-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
PubChem CID164726051
Molecular FormulaC19H21ClFNO2S
Molecular Weight381.90 g/mol
Exact Mass381.10
IUPAC Name(2'S,6'S,7S)-2-chloro-2'-(2-fluoro-4-methoxyphenyl)-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
SMILESCOc1ccc([C@@H]2C[C@]3(C[C@H](C)N2)OCCc2cc(Cl)sc23)c(F)c1
InChIInChI=1S/C19H21ClFNO2S/c1-11-9-19(18-12(5-6-24-19)7-17(20)25-18)10-16(22-11)14-4-3-13(23-2)8-15(14)21/h3-4,7-8,11,16,22H,5-6,9-10H2,1-2H3/t11-,16-,19-/m0/s1
InChIKeyXUXNLYJMGQUPDZ-UTLVKMTRSA-N
XLogP4.83
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.90
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2'S,6'S,7S)-2-chloro-2'-(2-fluoro-4-methoxyphenyl)-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] with MolForge

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Related Compounds

5-(3-chloro-4-fluorophenyl)sulfonyl-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 2739538
1-(3-Chloro-1-benzothiophen-2-yl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 71115910
7-(3-Fluoro-4-methoxyphenyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine
CID 53706198
2-(4-Methoxyphenyl)-4-[4-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine
CID 57094378
2-Chloro-2'-(2-fluoro-4-methoxyphenyl)-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 164725757
4-(2-Chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)-2-fluorophenol
CID 164725929
4-[(2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]-2-fluorophenol
CID 164726055
(2'S,7R)-2-chloro-1'-[(2-fluorophenyl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 169138597
(2'S,7R)-2-chloro-1'-[(4-fluorophenyl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 169138817
2-[[(2'S,7R)-2-chloro-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]-6-fluorophenol
CID 169138854
(2'S,7R)-2-chloro-1'-[(3-fluorophenyl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 169139208
(2'S)-2-chloro-1'-[(2-fluorophenyl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 169139320

Frequently Asked Questions

What is the IUPAC name of (2'S,6'S,7S)-2-chloro-2'-(2-fluoro-4-methoxyphenyl)-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The IUPAC name of (2'S,6'S,7S)-2-chloro-2'-(2-fluoro-4-methoxyphenyl)-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (CID 164726051) is (2'S,6'S,7S)-2-chloro-2'-(2-fluoro-4-methoxyphenyl)-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine].
What is the SMILES notation for (2'S,6'S,7S)-2-chloro-2'-(2-fluoro-4-methoxyphenyl)-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The canonical SMILES for (2'S,6'S,7S)-2-chloro-2'-(2-fluoro-4-methoxyphenyl)-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is COc1ccc([C@@H]2C[C@]3(C[C@H](C)N2)OCCc2cc(Cl)sc23)c(F)c1.
What is the InChIKey of (2'S,6'S,7S)-2-chloro-2'-(2-fluoro-4-methoxyphenyl)-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The InChIKey is XUXNLYJMGQUPDZ-UTLVKMTRSA-N. The full InChI is InChI=1S/C19H21ClFNO2S/c1-11-9-19(18-12(5-6-24-19)7-17(20)25-18)10-16(22-11)14-4-3-13(23-2)8-15(14)21/h3-4,7-8,11,16,22H,5-6,9-10H2,1-2H3/t11-,16-,19-/m0/s1.
What are the key properties of (2'S,6'S,7S)-2-chloro-2'-(2-fluoro-4-methoxyphenyl)-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
(2'S,6'S,7S)-2-chloro-2'-(2-fluoro-4-methoxyphenyl)-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] has a molecular weight of 381.90 g/mol, XLogP of 4.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,6'S,7S)-2-chloro-2'-(2-fluoro-4-methoxyphenyl)-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is sourced from PubChem (CID 164726051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).