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

C17H16N2O2S — CID 9280211

IUPAC4-(4-methoxyphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCOc1ccc(Oc2ncnc3sc4c(c23)CCCC4)cc1
InChIInChI=1S/C17H16N2O2S/c1-20-11-6-8-12(9-7-11)21-16-15-13-4-2-3-5-14(13)22-17(15)19-10-18-16/h6-10H,2-5H2,1H3
InChIKeyQEBCGXIYHRUADB-UHFFFAOYSA-N
MW312.39 g/mol
LogP4.37
Rot. Bonds3

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

4-(4-methoxyphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 9280211) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is 4-(4-methoxyphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(4-methoxyphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID9280211
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name4-(4-methoxyphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCOc1ccc(Oc2ncnc3sc4c(c23)CCCC4)cc1
InChIInChI=1S/C17H16N2O2S/c1-20-11-6-8-12(9-7-11)21-16-15-13-4-2-3-5-14(13)22-17(15)19-10-18-16/h6-10H,2-5H2,1H3
InChIKeyQEBCGXIYHRUADB-UHFFFAOYSA-N
XLogP4.37
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 4-(4-methoxyphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 9280211) is 4-(4-methoxyphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-(4-methoxyphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 4-(4-methoxyphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is COc1ccc(Oc2ncnc3sc4c(c23)CCCC4)cc1.
What is the InChIKey of 4-(4-methoxyphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is QEBCGXIYHRUADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-20-11-6-8-12(9-7-11)21-16-15-13-4-2-3-5-14(13)22-17(15)19-10-18-16/h6-10H,2-5H2,1H3.
What are the key properties of 4-(4-methoxyphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
4-(4-methoxyphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 312.39 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 9280211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).