4-[[5,6-dimethyl-4-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]thieno[2,3-d]pyrimidin-2-yl]methyl]morpholine

C22H23N5O2S2 — CID 17454543

IUPAC4-[[5,6-dimethyl-4-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]thieno[2,3-d]pyrimidin-2-yl]methyl]morpholine
SMILESCc1cccc(-c2nnc(Sc3nc(CN4CCOCC4)nc4sc(C)c(C)c34)o2)c1
InChIInChI=1S/C22H23N5O2S2/c1-13-5-4-6-16(11-13)19-25-26-22(29-19)31-21-18-14(2)15(3)30-20(18)23-17(24-21)12-27-7-9-28-10-8-27/h4-6,11H,7-10,12H2,1-3H3
InChIKeyAODGMPHJMMUOIX-UHFFFAOYSA-N
MW453.59 g/mol
LogP4.65
Rot. Bonds5

About 4-[[5,6-dimethyl-4-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]thieno[2,3-d]pyrimidin-2-yl]methyl]morpholine

4-[[5,6-dimethyl-4-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]thieno[2,3-d]pyrimidin-2-yl]methyl]morpholine (PubChem CID 17454543) has the molecular formula C22H23N5O2S2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 4-[[5,6-dimethyl-4-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]thieno[2,3-d]pyrimidin-2-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[5,6-dimethyl-4-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]thieno[2,3-d]pyrimidin-2-yl]methyl]morpholine
PubChem CID17454543
Molecular FormulaC22H23N5O2S2
Molecular Weight453.59 g/mol
Exact Mass453.13
IUPAC Name4-[[5,6-dimethyl-4-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]thieno[2,3-d]pyrimidin-2-yl]methyl]morpholine
SMILESCc1cccc(-c2nnc(Sc3nc(CN4CCOCC4)nc4sc(C)c(C)c34)o2)c1
InChIInChI=1S/C22H23N5O2S2/c1-13-5-4-6-16(11-13)19-25-26-22(29-19)31-21-18-14(2)15(3)30-20(18)23-17(24-21)12-27-7-9-28-10-8-27/h4-6,11H,7-10,12H2,1-3H3
InChIKeyAODGMPHJMMUOIX-UHFFFAOYSA-N
XLogP4.65
TPSA77.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[5,6-dimethyl-4-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]thieno[2,3-d]pyrimidin-2-yl]methyl]morpholine?
The IUPAC name of 4-[[5,6-dimethyl-4-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]thieno[2,3-d]pyrimidin-2-yl]methyl]morpholine (CID 17454543) is 4-[[5,6-dimethyl-4-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]thieno[2,3-d]pyrimidin-2-yl]methyl]morpholine.
What is the SMILES notation for 4-[[5,6-dimethyl-4-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]thieno[2,3-d]pyrimidin-2-yl]methyl]morpholine?
The canonical SMILES for 4-[[5,6-dimethyl-4-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]thieno[2,3-d]pyrimidin-2-yl]methyl]morpholine is Cc1cccc(-c2nnc(Sc3nc(CN4CCOCC4)nc4sc(C)c(C)c34)o2)c1.
What is the InChIKey of 4-[[5,6-dimethyl-4-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]thieno[2,3-d]pyrimidin-2-yl]methyl]morpholine?
The InChIKey is AODGMPHJMMUOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S2/c1-13-5-4-6-16(11-13)19-25-26-22(29-19)31-21-18-14(2)15(3)30-20(18)23-17(24-21)12-27-7-9-28-10-8-27/h4-6,11H,7-10,12H2,1-3H3.
What are the key properties of 4-[[5,6-dimethyl-4-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]thieno[2,3-d]pyrimidin-2-yl]methyl]morpholine?
4-[[5,6-dimethyl-4-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]thieno[2,3-d]pyrimidin-2-yl]methyl]morpholine has a molecular weight of 453.59 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5,6-dimethyl-4-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]thieno[2,3-d]pyrimidin-2-yl]methyl]morpholine is sourced from PubChem (CID 17454543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).