4-(3-fluorophenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

C16H13FN2OS — CID 9279445

IUPAC4-(3-fluorophenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESFc1cccc(Oc2ncnc3sc4c(c23)CCCC4)c1
InChIInChI=1S/C16H13FN2OS/c17-10-4-3-5-11(8-10)20-15-14-12-6-1-2-7-13(12)21-16(14)19-9-18-15/h3-5,8-9H,1-2,6-7H2
InChIKeyGXWMGVFDWDJSEG-UHFFFAOYSA-N
MW300.36 g/mol
LogP4.50
Rot. Bonds2

About 4-(3-fluorophenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

4-(3-fluorophenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 9279445) has the molecular formula C16H13FN2OS and a molecular weight of 300.36 g/mol. Its IUPAC name is 4-(3-fluorophenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(3-fluorophenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID9279445
Molecular FormulaC16H13FN2OS
Molecular Weight300.36 g/mol
Exact Mass300.07
IUPAC Name4-(3-fluorophenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESFc1cccc(Oc2ncnc3sc4c(c23)CCCC4)c1
InChIInChI=1S/C16H13FN2OS/c17-10-4-3-5-11(8-10)20-15-14-12-6-1-2-7-13(12)21-16(14)19-9-18-15/h3-5,8-9H,1-2,6-7H2
InChIKeyGXWMGVFDWDJSEG-UHFFFAOYSA-N
XLogP4.50
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,4-difluorophenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 9195981
4-(4-methylphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 722222
12-[3-(tetrazol-1-yl)phenoxy]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 4792598
1-(2,5-difluorophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)ethanone
CID 2425945
4-methoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 717679
4-[[12-(3-fluorophenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholin-4-ium
CID 2686501
12-(4-nitrophenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 9213110
2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)-10H-acridin-9-one
CID 8840597
4-[(2,6-dichlorophenyl)methoxy]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 4562047
N-[(3-fluorophenyl)methyl]-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)propane-1,3-diamine
CID 11646402
12-[(3-phenoxyphenyl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
CID 2439047
1-(4-ethylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)ethanone
CID 4998623

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorophenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 4-(3-fluorophenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 9279445) is 4-(3-fluorophenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-(3-fluorophenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 4-(3-fluorophenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is Fc1cccc(Oc2ncnc3sc4c(c23)CCCC4)c1.
What is the InChIKey of 4-(3-fluorophenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is GXWMGVFDWDJSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2OS/c17-10-4-3-5-11(8-10)20-15-14-12-6-1-2-7-13(12)21-16(14)19-9-18-15/h3-5,8-9H,1-2,6-7H2.
What are the key properties of 4-(3-fluorophenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
4-(3-fluorophenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 300.36 g/mol, XLogP of 4.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorophenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 9279445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).