1'-propylsulfonyl-2-pyrimidin-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]

C18H23N3O3S2 — CID 155500126

IUPAC1'-propylsulfonyl-2-pyrimidin-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
SMILESCCCS(=O)(=O)N1CCC2(CC1)OCCc1cc(-c3ncccn3)sc12
InChIInChI=1S/C18H23N3O3S2/c1-2-12-26(22,23)21-9-5-18(6-10-21)16-14(4-11-24-18)13-15(25-16)17-19-7-3-8-20-17/h3,7-8,13H,2,4-6,9-12H2,1H3
InChIKeyZNOWLBJHKNJNLJ-UHFFFAOYSA-N
MW393.53 g/mol
LogP2.81
Rot. Bonds4

About 1'-propylsulfonyl-2-pyrimidin-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]

1'-propylsulfonyl-2-pyrimidin-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (PubChem CID 155500126) has the molecular formula C18H23N3O3S2 and a molecular weight of 393.53 g/mol. Its IUPAC name is 1'-propylsulfonyl-2-pyrimidin-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine].

Molecular Properties

Compound Name1'-propylsulfonyl-2-pyrimidin-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
PubChem CID155500126
Molecular FormulaC18H23N3O3S2
Molecular Weight393.53 g/mol
Exact Mass393.12
IUPAC Name1'-propylsulfonyl-2-pyrimidin-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
SMILESCCCS(=O)(=O)N1CCC2(CC1)OCCc1cc(-c3ncccn3)sc12
InChIInChI=1S/C18H23N3O3S2/c1-2-12-26(22,23)21-9-5-18(6-10-21)16-14(4-11-24-18)13-15(25-16)17-19-7-3-8-20-17/h3,7-8,13H,2,4-6,9-12H2,1H3
InChIKeyZNOWLBJHKNJNLJ-UHFFFAOYSA-N
XLogP2.81
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1'-propylsulfonyl-2-pyrimidin-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] with MolForge

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Related Compounds

[5-Methyl-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]methanol
CID 146214025
2-Methyl-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 156233115
2-(2,2-Difluoroethyl)-1'-(pyrimidin-5-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 169138707
(2'S,7R)-2-(2,2-difluoroethyl)-2'-methyl-1'-(pyrimidin-5-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 169140177
2-(7,7'-Spirobi[4,5-dihydrothieno[2,3-c]pyran]-2'-yl)pyrimidine
CID 134843513
1'-[4-(Trifluoromethyl)pyrimidin-2-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 135096162
1-(5-Fluoro-2-pyrimidinyl)-4',5'-dihydrospiro[piperidine-4,7'-thieno[2,3-c]pyran]
CID 135098934
1-(5-Fluoro-2-pyrimidinyl)-6',7'-dihydrospiro[piperidine-4,4'-thieno[3,2-c]pyran]
CID 135113076
1-[5-Fluoro-4-(4-morpholinyl)-2-pyrimidinyl]-4',5'-dihydrospiro[piperidine-4,7'-thieno[2,3-c]pyran]
CID 135117632
1-(6-Ethyl-5-fluoro-4-pyrimidinyl)-4',5'-dihydrospiro[piperidine-4,7'-thieno[2,3-c]pyran]
CID 137339488
1-(5-fluoro-2-pyrimidinyl)-2'-(1-methyl-1H-imidazol-2-yl)-4',5'-dihydrospiro[piperidine-4,7'-thieno[2,3-c]pyran]
CID 155505914
2'-(5-Ethyl-2-pyrimidinyl)-1-(3-fluoro-2-pyridinyl)-4',5'-dihydrospiro[piperidine-4,7'-thieno[2,3-c]pyran]
CID 155507347

Frequently Asked Questions

What is the IUPAC name of 1'-propylsulfonyl-2-pyrimidin-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The IUPAC name of 1'-propylsulfonyl-2-pyrimidin-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (CID 155500126) is 1'-propylsulfonyl-2-pyrimidin-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine].
What is the SMILES notation for 1'-propylsulfonyl-2-pyrimidin-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The canonical SMILES for 1'-propylsulfonyl-2-pyrimidin-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is CCCS(=O)(=O)N1CCC2(CC1)OCCc1cc(-c3ncccn3)sc12.
What is the InChIKey of 1'-propylsulfonyl-2-pyrimidin-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The InChIKey is ZNOWLBJHKNJNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S2/c1-2-12-26(22,23)21-9-5-18(6-10-21)16-14(4-11-24-18)13-15(25-16)17-19-7-3-8-20-17/h3,7-8,13H,2,4-6,9-12H2,1H3.
What are the key properties of 1'-propylsulfonyl-2-pyrimidin-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
1'-propylsulfonyl-2-pyrimidin-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] has a molecular weight of 393.53 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-propylsulfonyl-2-pyrimidin-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is sourced from PubChem (CID 155500126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).