(2'S)-2-chloro-6-ethyl-2'-methyl-1'-[(1-methylpyrazol-4-yl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]

C19H26ClN3OS — CID 169140160

IUPAC(2'S)-2-chloro-6-ethyl-2'-methyl-1'-[(1-methylpyrazol-4-yl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
SMILESCCC1Cc2sc(Cl)cc2C2(CCN(Cc3cnn(C)c3)[C@@H](C)C2)O1
InChIInChI=1S/C19H26ClN3OS/c1-4-15-7-17-16(8-18(20)25-17)19(24-15)5-6-23(13(2)9-19)12-14-10-21-22(3)11-14/h8,10-11,13,15H,4-7,9,12H2,1-3H3/t13-,15?,19?/m0/s1
InChIKeyCUIOINBNSAXCOO-XIWWETDGSA-N
MW379.96 g/mol
LogP4.37
Rot. Bonds3

About (2'S)-2-chloro-6-ethyl-2'-methyl-1'-[(1-methylpyrazol-4-yl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]

(2'S)-2-chloro-6-ethyl-2'-methyl-1'-[(1-methylpyrazol-4-yl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] (PubChem CID 169140160) has the molecular formula C19H26ClN3OS and a molecular weight of 379.96 g/mol. Its IUPAC name is (2'S)-2-chloro-6-ethyl-2'-methyl-1'-[(1-methylpyrazol-4-yl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine].

Molecular Properties

Compound Name(2'S)-2-chloro-6-ethyl-2'-methyl-1'-[(1-methylpyrazol-4-yl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
PubChem CID169140160
Molecular FormulaC19H26ClN3OS
Molecular Weight379.96 g/mol
Exact Mass379.15
IUPAC Name(2'S)-2-chloro-6-ethyl-2'-methyl-1'-[(1-methylpyrazol-4-yl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
SMILESCCC1Cc2sc(Cl)cc2C2(CCN(Cc3cnn(C)c3)[C@@H](C)C2)O1
InChIInChI=1S/C19H26ClN3OS/c1-4-15-7-17-16(8-18(20)25-17)19(24-15)5-6-23(13(2)9-19)12-14-10-21-22(3)11-14/h8,10-11,13,15H,4-7,9,12H2,1-3H3/t13-,15?,19?/m0/s1
InChIKeyCUIOINBNSAXCOO-XIWWETDGSA-N
XLogP4.37
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.96
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2'S)-2-chloro-6-ethyl-2'-methyl-1'-[(1-methylpyrazol-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-6-ethyl-2'-methyl-1'-[(1-methylpyrazol-4-yl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]?
The IUPAC name of (2'S)-2-chloro-6-ethyl-2'-methyl-1'-[(1-methylpyrazol-4-yl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] (CID 169140160) is (2'S)-2-chloro-6-ethyl-2'-methyl-1'-[(1-methylpyrazol-4-yl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine].
What is the SMILES notation for (2'S)-2-chloro-6-ethyl-2'-methyl-1'-[(1-methylpyrazol-4-yl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]?
The canonical SMILES for (2'S)-2-chloro-6-ethyl-2'-methyl-1'-[(1-methylpyrazol-4-yl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] is CCC1Cc2sc(Cl)cc2C2(CCN(Cc3cnn(C)c3)[C@@H](C)C2)O1.
What is the InChIKey of (2'S)-2-chloro-6-ethyl-2'-methyl-1'-[(1-methylpyrazol-4-yl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]?
The InChIKey is CUIOINBNSAXCOO-XIWWETDGSA-N. The full InChI is InChI=1S/C19H26ClN3OS/c1-4-15-7-17-16(8-18(20)25-17)19(24-15)5-6-23(13(2)9-19)12-14-10-21-22(3)11-14/h8,10-11,13,15H,4-7,9,12H2,1-3H3/t13-,15?,19?/m0/s1.
What are the key properties of (2'S)-2-chloro-6-ethyl-2'-methyl-1'-[(1-methylpyrazol-4-yl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]?
(2'S)-2-chloro-6-ethyl-2'-methyl-1'-[(1-methylpyrazol-4-yl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] has a molecular weight of 379.96 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S)-2-chloro-6-ethyl-2'-methyl-1'-[(1-methylpyrazol-4-yl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] is sourced from PubChem (CID 169140160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).