2-(7,7'-spirobi[4,5-dihydrothieno[2,3-c]pyran]-2'-yl)pyrimidine

C17H14N2O2S2 — CID 134843513

IUPAC2-(7,7'-spirobi[4,5-dihydrothieno[2,3-c]pyran]-2'-yl)pyrimidine
SMILESc1cnc(-c2cc3c(s2)C2(OCCc4ccsc42)OCC3)nc1
InChIInChI=1S/C17H14N2O2S2/c1-5-18-16(19-6-1)13-10-12-3-8-21-17(15(12)23-13)14-11(2-7-20-17)4-9-22-14/h1,4-6,9-10H,2-3,7-8H2
InChIKeyHHWJUKVSNGKDMR-UHFFFAOYSA-N
MW342.44 g/mol
LogP3.61
Rot. Bonds1

About 2-(7,7'-spirobi[4,5-dihydrothieno[2,3-c]pyran]-2'-yl)pyrimidine

2-(7,7'-spirobi[4,5-dihydrothieno[2,3-c]pyran]-2'-yl)pyrimidine (PubChem CID 134843513) has the molecular formula C17H14N2O2S2 and a molecular weight of 342.44 g/mol. Its IUPAC name is 2-(7,7'-spirobi[4,5-dihydrothieno[2,3-c]pyran]-2'-yl)pyrimidine.

Molecular Properties

Compound Name2-(7,7'-spirobi[4,5-dihydrothieno[2,3-c]pyran]-2'-yl)pyrimidine
PubChem CID134843513
Molecular FormulaC17H14N2O2S2
Molecular Weight342.44 g/mol
Exact Mass342.05
IUPAC Name2-(7,7'-spirobi[4,5-dihydrothieno[2,3-c]pyran]-2'-yl)pyrimidine
SMILESc1cnc(-c2cc3c(s2)C2(OCCc4ccsc42)OCC3)nc1
InChIInChI=1S/C17H14N2O2S2/c1-5-18-16(19-6-1)13-10-12-3-8-21-17(15(12)23-13)14-11(2-7-20-17)4-9-22-14/h1,4-6,9-10H,2-3,7-8H2
InChIKeyHHWJUKVSNGKDMR-UHFFFAOYSA-N
XLogP3.61
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-Methyl-2-(7,7'-spirobi[4,5-dihydrothieno[2,3-c]pyran]-2'-yl)pyridine
CID 134843515
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
1-[2-(Trifluoromethyl)-4-pyrimidinyl]-4',5'-dihydrospiro[piperidine-4,7'-thieno[2,3-c]pyran]
CID 163306333
2-Phenyl-4-{[2-(2-thienyl)pyrimidin-5-yl]methyl}morpholine
CID 131908170
1-(2-Methyl-5-propyl-4-pyrimidinyl)-4',5'-dihydrospiro[piperidine-4,7'-thieno[2,3-c]pyran]
CID 135109088
2-[1-(1,3-Thiazol-2-yl)-4',5'-dihydrospiro[piperidine-4,7'-thieno[2,3-c]pyran]-2'-yl]-4-pyrimidinamine
CID 155491397
1'-Propylsulfonyl-2-pyrimidin-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 155500126
2-Spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-ylpyrimidin-4-amine
CID 155504472
1'-Pyrimidin-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 172905876

Frequently Asked Questions

What is the IUPAC name of 2-(7,7'-spirobi[4,5-dihydrothieno[2,3-c]pyran]-2'-yl)pyrimidine?
The IUPAC name of 2-(7,7'-spirobi[4,5-dihydrothieno[2,3-c]pyran]-2'-yl)pyrimidine (CID 134843513) is 2-(7,7'-spirobi[4,5-dihydrothieno[2,3-c]pyran]-2'-yl)pyrimidine.
What is the SMILES notation for 2-(7,7'-spirobi[4,5-dihydrothieno[2,3-c]pyran]-2'-yl)pyrimidine?
The canonical SMILES for 2-(7,7'-spirobi[4,5-dihydrothieno[2,3-c]pyran]-2'-yl)pyrimidine is c1cnc(-c2cc3c(s2)C2(OCCc4ccsc42)OCC3)nc1.
What is the InChIKey of 2-(7,7'-spirobi[4,5-dihydrothieno[2,3-c]pyran]-2'-yl)pyrimidine?
The InChIKey is HHWJUKVSNGKDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2S2/c1-5-18-16(19-6-1)13-10-12-3-8-21-17(15(12)23-13)14-11(2-7-20-17)4-9-22-14/h1,4-6,9-10H,2-3,7-8H2.
What are the key properties of 2-(7,7'-spirobi[4,5-dihydrothieno[2,3-c]pyran]-2'-yl)pyrimidine?
2-(7,7'-spirobi[4,5-dihydrothieno[2,3-c]pyran]-2'-yl)pyrimidine has a molecular weight of 342.44 g/mol, XLogP of 3.61, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,7'-spirobi[4,5-dihydrothieno[2,3-c]pyran]-2'-yl)pyrimidine is sourced from PubChem (CID 134843513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).