4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole

C18H14FN3OS2 — CID 1278629

IUPAC4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1CSc1ncnc2scc(-c3ccc(F)cc3)c12
InChIInChI=1S/C18H14FN3OS2/c1-10-14(11(2)23-22-10)7-24-17-16-15(8-25-18(16)21-9-20-17)12-3-5-13(19)6-4-12/h3-6,8-9H,7H2,1-2H3
InChIKeyWTYZQOJAYRGXEO-UHFFFAOYSA-N
MW371.46 g/mol
LogP5.39
Rot. Bonds4

About 4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole

4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole (PubChem CID 1278629) has the molecular formula C18H14FN3OS2 and a molecular weight of 371.46 g/mol. Its IUPAC name is 4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
PubChem CID1278629
Molecular FormulaC18H14FN3OS2
Molecular Weight371.46 g/mol
Exact Mass371.06
IUPAC Name4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1CSc1ncnc2scc(-c3ccc(F)cc3)c12
InChIInChI=1S/C18H14FN3OS2/c1-10-14(11(2)23-22-10)7-24-17-16-15(8-25-18(16)21-9-20-17)12-3-5-13(19)6-4-12/h3-6,8-9H,7H2,1-2H3
InChIKeyWTYZQOJAYRGXEO-UHFFFAOYSA-N
XLogP5.39
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.46
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(2,4-Dimethylphenyl)sulfanyl]-3-methylisoxazolo[5,4-d]pyrimidine
CID 1477403
3-Methyl-4-[(4-methylbenzyl)thio]isoxazolo[5,4-d]pyrimidine
CID 2745825
3-Methyl-4-{[4-(trifluoromethyl)benzyl]thio}isoxazolo[5,4-d]pyrimidine
CID 2745826
4-(((5,6-Dimethylthieno[2,3-d]pyrimidin-4-yl)thio)methyl)-3,5-dimethylisoxazole
CID 704147
3-Methyl-4-[(4-methylphenyl)sulfanyl]isoxazolo[5,4-d]pyrimidine
CID 1477398
4-{[(3,5-dimethyl-4-isoxazolyl)methyl]sulfanyl}-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidine
CID 829569
2-((5,6-Dimethylthieno[2,3-d]pyrimidin-4-yl)thio)-1-(4-(5-fluorobenzo[d]isoxazol-3-yl)piperidin-1-yl)ethanone
CID 1179317
4-({2-[4-(5-Fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]-2-oxoethyl}thio)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine
CID 1285689
3,5-Dimethyl-4-(quinazolin-4-ylsulfanylmethyl)-1,2-oxazole
CID 2410091
3-Methyl-4-[(2-methylphenyl)sulfanyl]isoxazolo[5,4-d]pyrimidine
CID 4594204
4-{[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]sulfanyl}-7-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine
CID 3577161
7-Tert-butyl-2-[(5-methylisoxazol-3-yl)methylsulfanyl]-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-amine
CID 129906146

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole (CID 1278629) is 4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1CSc1ncnc2scc(-c3ccc(F)cc3)c12.
What is the InChIKey of 4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is WTYZQOJAYRGXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3OS2/c1-10-14(11(2)23-22-10)7-24-17-16-15(8-25-18(16)21-9-20-17)12-3-5-13(19)6-4-12/h3-6,8-9H,7H2,1-2H3.
What are the key properties of 4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole?
4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 371.46 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 1278629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).