2-spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one

C19H21N3O2S — CID 138594461

IUPAC2-spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(N2CCC3(CC2)COc2ccccc23)nc2c1CSCC2
InChIInChI=1S/C19H21N3O2S/c23-17-13-11-25-10-5-15(13)20-18(21-17)22-8-6-19(7-9-22)12-24-16-4-2-1-3-14(16)19/h1-4H,5-12H2,(H,20,21,23)
InChIKeyWFEKAQJLMLMRLW-UHFFFAOYSA-N
MW355.46 g/mol
LogP2.49
Rot. Bonds1

About 2-spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one

2-spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one (PubChem CID 138594461) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is 2-spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one
PubChem CID138594461
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name2-spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(N2CCC3(CC2)COc2ccccc23)nc2c1CSCC2
InChIInChI=1S/C19H21N3O2S/c23-17-13-11-25-10-5-15(13)20-18(21-17)22-8-6-19(7-9-22)12-24-16-4-2-1-3-14(16)19/h1-4H,5-12H2,(H,20,21,23)
InChIKeyWFEKAQJLMLMRLW-UHFFFAOYSA-N
XLogP2.49
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[1-benzofuran-3,4'-piperidine]-2-one
CID 138594785
2-spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 138594436
4-fluoro-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[1-benzofuran-3,4'-piperidine]-2-one
CID 138594766
2-[3-[3-(Piperidin-1-ylmethyl)phenoxy]propylamino]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one
CID 139610309
2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
CID 139610346
2-thiomorpholin-4-yl-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one
CID 136231815
2-{4-[(methylthio)methyl]piperidin-1-yl}-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one
CID 136244391

Frequently Asked Questions

What is the IUPAC name of 2-spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one (CID 138594461) is 2-spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one is O=c1[nH]c(N2CCC3(CC2)COc2ccccc23)nc2c1CSCC2.
What is the InChIKey of 2-spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one?
The InChIKey is WFEKAQJLMLMRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S/c23-17-13-11-25-10-5-15(13)20-18(21-17)22-8-6-19(7-9-22)12-24-16-4-2-1-3-14(16)19/h1-4H,5-12H2,(H,20,21,23).
What are the key properties of 2-spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one?
2-spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one has a molecular weight of 355.46 g/mol, XLogP of 2.49, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 138594461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).