[(2S,4R)-4-hydroxypyrrolidin-2-yl]-spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-ylmethanone;hydrochloride

C16H23ClN2O3S — CID 154918492

IUPAC[(2S,4R)-4-hydroxypyrrolidin-2-yl]-spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-ylmethanone;hydrochloride
SMILESCl.O=C([C@@H]1C[C@@H](O)CN1)N1CCC2(CC1)OCCc1ccsc12
InChIInChI=1S/C16H22N2O3S.ClH/c19-12-9-13(17-10-12)15(20)18-5-3-16(4-6-18)14-11(1-7-21-16)2-8-22-14;/h2,8,12-13,17,19H,1,3-7,9-10H2;1H/t12-,13+;/m1./s1
InChIKeyXAVIKIHDNRSTCY-KZCZEQIWSA-N
MW358.89 g/mol
LogP1.28
Rot. Bonds1

About [(2S,4R)-4-hydroxypyrrolidin-2-yl]-spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-ylmethanone;hydrochloride

[(2S,4R)-4-hydroxypyrrolidin-2-yl]-spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-ylmethanone;hydrochloride (PubChem CID 154918492) has the molecular formula C16H23ClN2O3S and a molecular weight of 358.89 g/mol. Its IUPAC name is [(2S,4R)-4-hydroxypyrrolidin-2-yl]-spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-ylmethanone;hydrochloride.

Molecular Properties

Compound Name[(2S,4R)-4-hydroxypyrrolidin-2-yl]-spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-ylmethanone;hydrochloride
PubChem CID154918492
Molecular FormulaC16H23ClN2O3S
Molecular Weight358.89 g/mol
Exact Mass358.11
IUPAC Name[(2S,4R)-4-hydroxypyrrolidin-2-yl]-spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-ylmethanone;hydrochloride
SMILESCl.O=C([C@@H]1C[C@@H](O)CN1)N1CCC2(CC1)OCCc1ccsc12
InChIInChI=1S/C16H22N2O3S.ClH/c19-12-9-13(17-10-12)15(20)18-5-3-16(4-6-18)14-11(1-7-21-16)2-8-22-14;/h2,8,12-13,17,19H,1,3-7,9-10H2;1H/t12-,13+;/m1./s1
InChIKeyXAVIKIHDNRSTCY-KZCZEQIWSA-N
XLogP1.28
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.89
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

cyclopropyl(spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methanone
CID 127770868
[(2R,4R)-4-hydroxypyrrolidin-2-yl]-(2-phenylspiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,4'-piperidine]-1'-yl)methanone
CID 176503747
6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-[(2R,4R)-4-hydroxypyrrolidin-2-yl]methanone
CID 28943586
(5-cyclohexyl-1H-pyrazol-4-yl)-spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-ylmethanone
CID 163317492
(2,3-difluorophenyl)-spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-ylmethanone
CID 135101219
spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)methanone
CID 163305443
(4-methyl-1,3-oxazol-5-yl)-spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-ylmethanone
CID 163304672
4-(spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carbonyl)benzenesulfonamide
CID 163309965
(2,4-dimethyl-1,3-thiazol-5-yl)-spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-ylmethanone
CID 135095839
[4-(1,3-oxazol-5-yl)phenyl]-spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-ylmethanone
CID 163318328
1'-(cyclopropylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 172905950
6-ethyl-1,5-dimethyl-3-(spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carbonyl)pyridin-2-one
CID 163304951

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-4-hydroxypyrrolidin-2-yl]-spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-ylmethanone;hydrochloride?
The IUPAC name of [(2S,4R)-4-hydroxypyrrolidin-2-yl]-spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-ylmethanone;hydrochloride (CID 154918492) is [(2S,4R)-4-hydroxypyrrolidin-2-yl]-spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-ylmethanone;hydrochloride.
What is the SMILES notation for [(2S,4R)-4-hydroxypyrrolidin-2-yl]-spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-ylmethanone;hydrochloride?
The canonical SMILES for [(2S,4R)-4-hydroxypyrrolidin-2-yl]-spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-ylmethanone;hydrochloride is Cl.O=C([C@@H]1C[C@@H](O)CN1)N1CCC2(CC1)OCCc1ccsc12.
What is the InChIKey of [(2S,4R)-4-hydroxypyrrolidin-2-yl]-spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-ylmethanone;hydrochloride?
The InChIKey is XAVIKIHDNRSTCY-KZCZEQIWSA-N. The full InChI is InChI=1S/C16H22N2O3S.ClH/c19-12-9-13(17-10-12)15(20)18-5-3-16(4-6-18)14-11(1-7-21-16)2-8-22-14;/h2,8,12-13,17,19H,1,3-7,9-10H2;1H/t12-,13+;/m1./s1.
What are the key properties of [(2S,4R)-4-hydroxypyrrolidin-2-yl]-spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-ylmethanone;hydrochloride?
[(2S,4R)-4-hydroxypyrrolidin-2-yl]-spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-ylmethanone;hydrochloride has a molecular weight of 358.89 g/mol, XLogP of 1.28, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-4-hydroxypyrrolidin-2-yl]-spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-ylmethanone;hydrochloride is sourced from PubChem (CID 154918492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).