4-[(4-phenoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]morpholine

C21H23N3O2S — CID 2686395

IUPAC4-[(4-phenoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]morpholine
SMILESc1ccc(Oc2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)cc1
InChIInChI=1S/C21H23N3O2S/c1-2-6-15(7-3-1)26-20-19-16-8-4-5-9-17(16)27-21(19)23-18(22-20)14-24-10-12-25-13-11-24/h1-3,6-7H,4-5,8-14H2
InChIKeyFVMFHDXRXDOYPO-UHFFFAOYSA-N
MW381.50 g/mol
LogP4.19
Rot. Bonds4

About 4-[(4-phenoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]morpholine

4-[(4-phenoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]morpholine (PubChem CID 2686395) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is 4-[(4-phenoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]morpholine.

Molecular Properties

Compound Name4-[(4-phenoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]morpholine
PubChem CID2686395
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name4-[(4-phenoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]morpholine
SMILESc1ccc(Oc2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)cc1
InChIInChI=1S/C21H23N3O2S/c1-2-6-15(7-3-1)26-20-19-16-8-4-5-9-17(16)27-21(19)23-18(22-20)14-24-10-12-25-13-11-24/h1-3,6-7H,4-5,8-14H2
InChIKeyFVMFHDXRXDOYPO-UHFFFAOYSA-N
XLogP4.19
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[(4-phenoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]morpholine with MolForge

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Related Compounds

4-[[10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]benzamide
CID 9108860
4-[[12-(3,5-dimethylphenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholine
CID 9282368
4-[[4-[4-(1,3,4-oxadiazol-2-yl)phenoxy]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine
CID 2563117
5-[[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]-2,3-dihydroinden-1-one
CID 133486402
4-[[12-(4-chloro-3-methylphenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholine
CID 2686794
N-[3-[[10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]phenyl]acetamide
CID 2686059
4-[[12-(2,5-dimethylphenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholine
CID 2396046
4-[[4-(3-methyl-2-nitrophenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine
CID 133391346
2-fluoro-6-[[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]benzonitrile
CID 133391514
N-methyl-10-(morpholin-4-ylmethyl)-N-(2-phenoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9113160
4-[[12-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholine
CID 2396042
4-[[12-(3,4-dihydro-1H-isoquinolin-2-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholine
CID 9196243

Frequently Asked Questions

What is the IUPAC name of 4-[(4-phenoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]morpholine?
The IUPAC name of 4-[(4-phenoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]morpholine (CID 2686395) is 4-[(4-phenoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]morpholine.
What is the SMILES notation for 4-[(4-phenoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]morpholine?
The canonical SMILES for 4-[(4-phenoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]morpholine is c1ccc(Oc2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)cc1.
What is the InChIKey of 4-[(4-phenoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]morpholine?
The InChIKey is FVMFHDXRXDOYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-2-6-15(7-3-1)26-20-19-16-8-4-5-9-17(16)27-21(19)23-18(22-20)14-24-10-12-25-13-11-24/h1-3,6-7H,4-5,8-14H2.
What are the key properties of 4-[(4-phenoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]morpholine?
4-[(4-phenoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]morpholine has a molecular weight of 381.50 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-phenoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]morpholine is sourced from PubChem (CID 2686395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).