(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]

C20H28ClN3O3S2 — CID 176762372

IUPAC(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]
SMILESCC1COC2(CCN(Cc3cnn(CCS(C)(=O)=O)c3)[C@@H](C)C2)c2cc(Cl)sc21
InChIInChI=1S/C20H28ClN3O3S2/c1-14-13-27-20(17-8-18(21)28-19(14)17)4-5-23(15(2)9-20)11-16-10-22-24(12-16)6-7-29(3,25)26/h8,10,12,14-15H,4-7,9,11,13H2,1-3H3/t14?,15-,20?/m0/s1
InChIKeyOCDVHVUIGOWITF-CHWWFWEZSA-N
MW458.05 g/mol
LogP3.66
Rot. Bonds5

About (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]

(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] (PubChem CID 176762372) has the molecular formula C20H28ClN3O3S2 and a molecular weight of 458.05 g/mol. Its IUPAC name is (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].

Molecular Properties

Compound Name(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]
PubChem CID176762372
Molecular FormulaC20H28ClN3O3S2
Molecular Weight458.05 g/mol
Exact Mass457.13
IUPAC Name(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]
SMILESCC1COC2(CCN(Cc3cnn(CCS(C)(=O)=O)c3)[C@@H](C)C2)c2cc(Cl)sc21
InChIInChI=1S/C20H28ClN3O3S2/c1-14-13-27-20(17-8-18(21)28-19(14)17)4-5-23(15(2)9-20)11-16-10-22-24(12-16)6-7-29(3,25)26/h8,10,12,14-15H,4-7,9,11,13H2,1-3H3/t14?,15-,20?/m0/s1
InChIKeyOCDVHVUIGOWITF-CHWWFWEZSA-N
XLogP3.66
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.05
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (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] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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]?
The IUPAC name of (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) is (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].
What is the SMILES notation for (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]?
The canonical SMILES for (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] is CC1COC2(CCN(Cc3cnn(CCS(C)(=O)=O)c3)[C@@H](C)C2)c2cc(Cl)sc21.
What is the InChIKey of (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]?
The InChIKey is OCDVHVUIGOWITF-CHWWFWEZSA-N. The full InChI is InChI=1S/C20H28ClN3O3S2/c1-14-13-27-20(17-8-18(21)28-19(14)17)4-5-23(15(2)9-20)11-16-10-22-24(12-16)6-7-29(3,25)26/h8,10,12,14-15H,4-7,9,11,13H2,1-3H3/t14?,15-,20?/m0/s1.
What are the key properties of (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]?
(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] has a molecular weight of 458.05 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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] is sourced from PubChem (CID 176762372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).