1-(2-pyrazin-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)-2-pyridin-2-ylsulfanylethanone

C22H22N4O2S2 — CID 170502068

IUPAC1-(2-pyrazin-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)-2-pyridin-2-ylsulfanylethanone
SMILESO=C(CSc1ccccn1)N1CCC2(CC1)OCCc1cc(-c3cnccn3)sc12
InChIInChI=1S/C22H22N4O2S2/c27-20(15-29-19-3-1-2-7-25-19)26-10-5-22(6-11-26)21-16(4-12-28-22)13-18(30-21)17-14-23-8-9-24-17/h1-3,7-9,13-14H,4-6,10-12,15H2
InChIKeyMFVGIQHFBJUFQM-UHFFFAOYSA-N
MW438.58 g/mol
LogP3.78
Rot. Bonds4

About 1-(2-pyrazin-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)-2-pyridin-2-ylsulfanylethanone

1-(2-pyrazin-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)-2-pyridin-2-ylsulfanylethanone (PubChem CID 170502068) has the molecular formula C22H22N4O2S2 and a molecular weight of 438.58 g/mol. Its IUPAC name is 1-(2-pyrazin-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)-2-pyridin-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-(2-pyrazin-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)-2-pyridin-2-ylsulfanylethanone
PubChem CID170502068
Molecular FormulaC22H22N4O2S2
Molecular Weight438.58 g/mol
Exact Mass438.12
IUPAC Name1-(2-pyrazin-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)-2-pyridin-2-ylsulfanylethanone
SMILESO=C(CSc1ccccn1)N1CCC2(CC1)OCCc1cc(-c3cnccn3)sc12
InChIInChI=1S/C22H22N4O2S2/c27-20(15-29-19-3-1-2-7-25-19)26-10-5-22(6-11-26)21-16(4-12-28-22)13-18(30-21)17-14-23-8-9-24-17/h1-3,7-9,13-14H,4-6,10-12,15H2
InChIKeyMFVGIQHFBJUFQM-UHFFFAOYSA-N
XLogP3.78
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3,5-dimethylpyrazol-1-yl)-1-(2-pyrazin-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)ethanone
CID 170509517
oxan-4-yl-(2-pyrazin-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methanone
CID 170506293
(2-pyrazin-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)-(1H-pyrazolo[5,4-b]pyridin-6-yl)methanone
CID 170509470
3-[2-oxo-2-(2-pyrazin-2-ylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)ethyl]imidazolidine-2,4-dione
CID 170505668
1-[2-oxo-2-(2-phenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)ethyl]piperidin-2-one
CID 170507477
3-[3-oxo-3-(2-pyrazin-2-ylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)propyl]oxolan-2-one
CID 170509154
(3-hydroxycyclobutyl)-(2-phenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methanone
CID 170512368
(3-methyl-1,2-oxazol-5-yl)-(2-phenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methanone
CID 170511751
1-[3-oxo-3-(2-phenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)propyl]pyrrolidin-2-one
CID 170508089
1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-pyridin-2-ylsulfanylethanone
CID 133133150
1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-pyridin-2-ylsulfanylethanone
CID 72904741
(2S)-2-amino-3-(1H-imidazol-5-yl)-1-(2-phenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)propan-1-one;dihydrochloride
CID 171710121

Frequently Asked Questions

What is the IUPAC name of 1-(2-pyrazin-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)-2-pyridin-2-ylsulfanylethanone?
The IUPAC name of 1-(2-pyrazin-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)-2-pyridin-2-ylsulfanylethanone (CID 170502068) is 1-(2-pyrazin-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)-2-pyridin-2-ylsulfanylethanone.
What is the SMILES notation for 1-(2-pyrazin-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)-2-pyridin-2-ylsulfanylethanone?
The canonical SMILES for 1-(2-pyrazin-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)-2-pyridin-2-ylsulfanylethanone is O=C(CSc1ccccn1)N1CCC2(CC1)OCCc1cc(-c3cnccn3)sc12.
What is the InChIKey of 1-(2-pyrazin-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)-2-pyridin-2-ylsulfanylethanone?
The InChIKey is MFVGIQHFBJUFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S2/c27-20(15-29-19-3-1-2-7-25-19)26-10-5-22(6-11-26)21-16(4-12-28-22)13-18(30-21)17-14-23-8-9-24-17/h1-3,7-9,13-14H,4-6,10-12,15H2.
What are the key properties of 1-(2-pyrazin-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)-2-pyridin-2-ylsulfanylethanone?
1-(2-pyrazin-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)-2-pyridin-2-ylsulfanylethanone has a molecular weight of 438.58 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-pyrazin-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)-2-pyridin-2-ylsulfanylethanone is sourced from PubChem (CID 170502068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).