2-ethyl-1'-[(2-fluoro-4-methylsulfonylphenyl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]

C21H26FNO3S2 — CID 169139461

IUPAC2-ethyl-1'-[(2-fluoro-4-methylsulfonylphenyl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
SMILESCCc1cc2c(s1)CCOC21CCN(Cc2ccc(S(C)(=O)=O)cc2F)CC1
InChIInChI=1S/C21H26FNO3S2/c1-3-16-12-18-20(27-16)6-11-26-21(18)7-9-23(10-8-21)14-15-4-5-17(13-19(15)22)28(2,24)25/h4-5,12-13H,3,6-11,14H2,1-2H3
InChIKeyYZZUCLZLRGTPKT-UHFFFAOYSA-N
MW423.58 g/mol
LogP3.92
Rot. Bonds4

About 2-ethyl-1'-[(2-fluoro-4-methylsulfonylphenyl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]

2-ethyl-1'-[(2-fluoro-4-methylsulfonylphenyl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] (PubChem CID 169139461) has the molecular formula C21H26FNO3S2 and a molecular weight of 423.58 g/mol. Its IUPAC name is 2-ethyl-1'-[(2-fluoro-4-methylsulfonylphenyl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine].

Molecular Properties

Compound Name2-ethyl-1'-[(2-fluoro-4-methylsulfonylphenyl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
PubChem CID169139461
Molecular FormulaC21H26FNO3S2
Molecular Weight423.58 g/mol
Exact Mass423.13
IUPAC Name2-ethyl-1'-[(2-fluoro-4-methylsulfonylphenyl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
SMILESCCc1cc2c(s1)CCOC21CCN(Cc2ccc(S(C)(=O)=O)cc2F)CC1
InChIInChI=1S/C21H26FNO3S2/c1-3-16-12-18-20(27-16)6-11-26-21(18)7-9-23(10-8-21)14-15-4-5-17(13-19(15)22)28(2,24)25/h4-5,12-13H,3,6-11,14H2,1-2H3
InChIKeyYZZUCLZLRGTPKT-UHFFFAOYSA-N
XLogP3.92
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1'-[(2-fluoro-4-methylsulfonylphenyl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]?
The IUPAC name of 2-ethyl-1'-[(2-fluoro-4-methylsulfonylphenyl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] (CID 169139461) is 2-ethyl-1'-[(2-fluoro-4-methylsulfonylphenyl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine].
What is the SMILES notation for 2-ethyl-1'-[(2-fluoro-4-methylsulfonylphenyl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]?
The canonical SMILES for 2-ethyl-1'-[(2-fluoro-4-methylsulfonylphenyl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] is CCc1cc2c(s1)CCOC21CCN(Cc2ccc(S(C)(=O)=O)cc2F)CC1.
What is the InChIKey of 2-ethyl-1'-[(2-fluoro-4-methylsulfonylphenyl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]?
The InChIKey is YZZUCLZLRGTPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FNO3S2/c1-3-16-12-18-20(27-16)6-11-26-21(18)7-9-23(10-8-21)14-15-4-5-17(13-19(15)22)28(2,24)25/h4-5,12-13H,3,6-11,14H2,1-2H3.
What are the key properties of 2-ethyl-1'-[(2-fluoro-4-methylsulfonylphenyl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]?
2-ethyl-1'-[(2-fluoro-4-methylsulfonylphenyl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] has a molecular weight of 423.58 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1'-[(2-fluoro-4-methylsulfonylphenyl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] is sourced from PubChem (CID 169139461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).