3-(4-fluorophenyl)-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxymethyl)-1,2-oxazole

C20H16FN3O2S — CID 73441976

IUPAC3-(4-fluorophenyl)-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxymethyl)-1,2-oxazole
SMILESFc1ccc(-c2cc(COc3ncnc4sc5c(c34)CCCC5)on2)cc1
InChIInChI=1S/C20H16FN3O2S/c21-13-7-5-12(6-8-13)16-9-14(26-24-16)10-25-19-18-15-3-1-2-4-17(15)27-20(18)23-11-22-19/h5-9,11H,1-4,10H2
InChIKeyWGTVCKLRQJEQCC-UHFFFAOYSA-N
MW381.43 g/mol
LogP4.94
Rot. Bonds4

About 3-(4-fluorophenyl)-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxymethyl)-1,2-oxazole

3-(4-fluorophenyl)-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxymethyl)-1,2-oxazole (PubChem CID 73441976) has the molecular formula C20H16FN3O2S and a molecular weight of 381.43 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxymethyl)-1,2-oxazole.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxymethyl)-1,2-oxazole
PubChem CID73441976
Molecular FormulaC20H16FN3O2S
Molecular Weight381.43 g/mol
Exact Mass381.09
IUPAC Name3-(4-fluorophenyl)-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxymethyl)-1,2-oxazole
SMILESFc1ccc(-c2cc(COc3ncnc4sc5c(c34)CCCC5)on2)cc1
InChIInChI=1S/C20H16FN3O2S/c21-13-7-5-12(6-8-13)16-9-14(26-24-16)10-25-19-18-15-3-1-2-4-17(15)27-20(18)23-11-22-19/h5-9,11H,1-4,10H2
InChIKeyWGTVCKLRQJEQCC-UHFFFAOYSA-N
XLogP4.94
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxymethyl)-1,2-oxazole?
The IUPAC name of 3-(4-fluorophenyl)-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxymethyl)-1,2-oxazole (CID 73441976) is 3-(4-fluorophenyl)-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxymethyl)-1,2-oxazole.
What is the SMILES notation for 3-(4-fluorophenyl)-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxymethyl)-1,2-oxazole?
The canonical SMILES for 3-(4-fluorophenyl)-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxymethyl)-1,2-oxazole is Fc1ccc(-c2cc(COc3ncnc4sc5c(c34)CCCC5)on2)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxymethyl)-1,2-oxazole?
The InChIKey is WGTVCKLRQJEQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O2S/c21-13-7-5-12(6-8-13)16-9-14(26-24-16)10-25-19-18-15-3-1-2-4-17(15)27-20(18)23-11-22-19/h5-9,11H,1-4,10H2.
What are the key properties of 3-(4-fluorophenyl)-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxymethyl)-1,2-oxazole?
3-(4-fluorophenyl)-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxymethyl)-1,2-oxazole has a molecular weight of 381.43 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxymethyl)-1,2-oxazole is sourced from PubChem (CID 73441976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).