2-[4-[[2-(3-chlorophenyl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]methyl]phenyl]ethanol

C22H21ClN2OS — CID 146857274

IUPAC2-[4-[[2-(3-chlorophenyl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]methyl]phenyl]ethanol
SMILESOCCc1ccc(Cc2nc(-c3cccc(Cl)c3)nc3c2SCCC3)cc1
InChIInChI=1S/C22H21ClN2OS/c23-18-4-1-3-17(14-18)22-24-19-5-2-12-27-21(19)20(25-22)13-16-8-6-15(7-9-16)10-11-26/h1,3-4,6-9,14,26H,2,5,10-13H2
InChIKeySJVRIHNWEHCDQS-UHFFFAOYSA-N
MW396.94 g/mol
LogP4.96
Rot. Bonds5

About 2-[4-[[2-(3-chlorophenyl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]methyl]phenyl]ethanol

2-[4-[[2-(3-chlorophenyl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]methyl]phenyl]ethanol (PubChem CID 146857274) has the molecular formula C22H21ClN2OS and a molecular weight of 396.94 g/mol. Its IUPAC name is 2-[4-[[2-(3-chlorophenyl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]methyl]phenyl]ethanol.

Molecular Properties

Compound Name2-[4-[[2-(3-chlorophenyl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]methyl]phenyl]ethanol
PubChem CID146857274
Molecular FormulaC22H21ClN2OS
Molecular Weight396.94 g/mol
Exact Mass396.11
IUPAC Name2-[4-[[2-(3-chlorophenyl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]methyl]phenyl]ethanol
SMILESOCCc1ccc(Cc2nc(-c3cccc(Cl)c3)nc3c2SCCC3)cc1
InChIInChI=1S/C22H21ClN2OS/c23-18-4-1-3-17(14-18)22-24-19-5-2-12-27-21(19)20(25-22)13-16-8-6-15(7-9-16)10-11-26/h1,3-4,6-9,14,26H,2,5,10-13H2
InChIKeySJVRIHNWEHCDQS-UHFFFAOYSA-N
XLogP4.96
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.94
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[[2-(3-chlorophenyl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]methyl]phenyl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(3-chlorophenyl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]methyl]phenyl]ethanol?
The IUPAC name of 2-[4-[[2-(3-chlorophenyl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]methyl]phenyl]ethanol (CID 146857274) is 2-[4-[[2-(3-chlorophenyl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]methyl]phenyl]ethanol.
What is the SMILES notation for 2-[4-[[2-(3-chlorophenyl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]methyl]phenyl]ethanol?
The canonical SMILES for 2-[4-[[2-(3-chlorophenyl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]methyl]phenyl]ethanol is OCCc1ccc(Cc2nc(-c3cccc(Cl)c3)nc3c2SCCC3)cc1.
What is the InChIKey of 2-[4-[[2-(3-chlorophenyl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]methyl]phenyl]ethanol?
The InChIKey is SJVRIHNWEHCDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2OS/c23-18-4-1-3-17(14-18)22-24-19-5-2-12-27-21(19)20(25-22)13-16-8-6-15(7-9-16)10-11-26/h1,3-4,6-9,14,26H,2,5,10-13H2.
What are the key properties of 2-[4-[[2-(3-chlorophenyl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]methyl]phenyl]ethanol?
2-[4-[[2-(3-chlorophenyl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]methyl]phenyl]ethanol has a molecular weight of 396.94 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(3-chlorophenyl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]methyl]phenyl]ethanol is sourced from PubChem (CID 146857274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).