ethane;2-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]

C21H33N3O3S2 — CID 169139587

IUPACethane;2-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
SMILESCC.Cc1cc2c(s1)C1(CCN(Cc3cnn(CCS(C)(=O)=O)c3)CC1)OCC2
InChIInChI=1S/C19H27N3O3S2.C2H6/c1-15-11-17-3-9-25-19(18(17)26-15)4-6-21(7-5-19)13-16-12-20-22(14-16)8-10-27(2,23)24;1-2/h11-12,14H,3-10,13H2,1-2H3;1-2H3
InChIKeyDIBCXDAGLFPXAE-UHFFFAOYSA-N
MW439.65 g/mol
LogP3.39
Rot. Bonds5

About ethane;2-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]

ethane;2-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (PubChem CID 169139587) has the molecular formula C21H33N3O3S2 and a molecular weight of 439.65 g/mol. Its IUPAC name is ethane;2-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine].

Molecular Properties

Compound Nameethane;2-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
PubChem CID169139587
Molecular FormulaC21H33N3O3S2
Molecular Weight439.65 g/mol
Exact Mass439.20
IUPAC Nameethane;2-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
SMILESCC.Cc1cc2c(s1)C1(CCN(Cc3cnn(CCS(C)(=O)=O)c3)CC1)OCC2
InChIInChI=1S/C19H27N3O3S2.C2H6/c1-15-11-17-3-9-25-19(18(17)26-15)4-6-21(7-5-19)13-16-12-20-22(14-16)8-10-27(2,23)24;1-2/h11-12,14H,3-10,13H2,1-2H3;1-2H3
InChIKeyDIBCXDAGLFPXAE-UHFFFAOYSA-N
XLogP3.39
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.65
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 169139588
2,4-dimethyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 169140337
(2'S,7R)-2-(ethoxymethyl)-2'-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 169139244
1,1,5-trimethyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[2-benzofuran-3,4'-piperidine]
CID 169138377
(2'S,7R)-2,3-dichloro-2'-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 169139194
(2'S,7R)-2-chloro-3-(methoxymethyl)-2'-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 169139729
(2'S)-2-chloro-2'-methyl-1'-[[1-(2-methylsulfonylethyl)triazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 169139415
5-chloro-N-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide
CID 169138197
(2'S)-2-chloro-2',7-dimethyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 176762372
2-chloro-1'-(1H-pyrazol-4-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 58268631
1'-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
CID 164688286
ethane;2-hydroxy-3-[4-[[3-(hydroxymethyl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]propanamide
CID 169139278

Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The IUPAC name of ethane;2-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (CID 169139587) is ethane;2-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine].
What is the SMILES notation for ethane;2-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The canonical SMILES for ethane;2-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is CC.Cc1cc2c(s1)C1(CCN(Cc3cnn(CCS(C)(=O)=O)c3)CC1)OCC2.
What is the InChIKey of ethane;2-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The InChIKey is DIBCXDAGLFPXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3S2.C2H6/c1-15-11-17-3-9-25-19(18(17)26-15)4-6-21(7-5-19)13-16-12-20-22(14-16)8-10-27(2,23)24;1-2/h11-12,14H,3-10,13H2,1-2H3;1-2H3.
What are the key properties of ethane;2-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
ethane;2-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] has a molecular weight of 439.65 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is sourced from PubChem (CID 169139587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).