2-(4-methoxyphenyl)-5-[[2-(trifluoromethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1,3,4-oxadiazole

C20H15F3N4O2S2 — CID 147181274

IUPAC2-(4-methoxyphenyl)-5-[[2-(trifluoromethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(Sc3nc(C(F)(F)F)nc4sc5c(c34)CCCC5)o2)cc1
InChIInChI=1S/C20H15F3N4O2S2/c1-28-11-8-6-10(7-9-11)15-26-27-19(29-15)31-17-14-12-4-2-3-5-13(12)30-16(14)24-18(25-17)20(21,22)23/h6-9H,2-5H2,1H3
InChIKeyBZQHOHARXRSLIW-UHFFFAOYSA-N
MW464.49 g/mol
LogP5.80
Rot. Bonds4

About 2-(4-methoxyphenyl)-5-[[2-(trifluoromethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1,3,4-oxadiazole

2-(4-methoxyphenyl)-5-[[2-(trifluoromethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1,3,4-oxadiazole (PubChem CID 147181274) has the molecular formula C20H15F3N4O2S2 and a molecular weight of 464.49 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-5-[[2-(trifluoromethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-5-[[2-(trifluoromethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1,3,4-oxadiazole
PubChem CID147181274
Molecular FormulaC20H15F3N4O2S2
Molecular Weight464.49 g/mol
Exact Mass464.06
IUPAC Name2-(4-methoxyphenyl)-5-[[2-(trifluoromethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(Sc3nc(C(F)(F)F)nc4sc5c(c34)CCCC5)o2)cc1
InChIInChI=1S/C20H15F3N4O2S2/c1-28-11-8-6-10(7-9-11)15-26-27-19(29-15)31-17-14-12-4-2-3-5-13(12)30-16(14)24-18(25-17)20(21,22)23/h6-9H,2-5H2,1H3
InChIKeyBZQHOHARXRSLIW-UHFFFAOYSA-N
XLogP5.80
TPSA73.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.49
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-(4-methoxyphenyl)-5-[[2-(trifluoromethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1,3,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-5-[[2-(trifluoromethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-methoxyphenyl)-5-[[2-(trifluoromethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1,3,4-oxadiazole (CID 147181274) is 2-(4-methoxyphenyl)-5-[[2-(trifluoromethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-methoxyphenyl)-5-[[2-(trifluoromethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-methoxyphenyl)-5-[[2-(trifluoromethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1,3,4-oxadiazole is COc1ccc(-c2nnc(Sc3nc(C(F)(F)F)nc4sc5c(c34)CCCC5)o2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-5-[[2-(trifluoromethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1,3,4-oxadiazole?
The InChIKey is BZQHOHARXRSLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O2S2/c1-28-11-8-6-10(7-9-11)15-26-27-19(29-15)31-17-14-12-4-2-3-5-13(12)30-16(14)24-18(25-17)20(21,22)23/h6-9H,2-5H2,1H3.
What are the key properties of 2-(4-methoxyphenyl)-5-[[2-(trifluoromethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1,3,4-oxadiazole?
2-(4-methoxyphenyl)-5-[[2-(trifluoromethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1,3,4-oxadiazole has a molecular weight of 464.49 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-5-[[2-(trifluoromethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 147181274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).