3-[[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylmethyl]-5-methyl-1,2-oxazole

C17H12FN3OS2 — CID 7630828

IUPAC3-[[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylmethyl]-5-methyl-1,2-oxazole
SMILESCc1cc(CSc2ncnc3cc(-c4ccc(F)cc4)sc23)no1
InChIInChI=1S/C17H12FN3OS2/c1-10-6-13(21-22-10)8-23-17-16-14(19-9-20-17)7-15(24-16)11-2-4-12(18)5-3-11/h2-7,9H,8H2,1H3
InChIKeyNISXNQZKSPNOQL-UHFFFAOYSA-N
MW357.44 g/mol
LogP5.09
Rot. Bonds4

About 3-[[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylmethyl]-5-methyl-1,2-oxazole

3-[[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylmethyl]-5-methyl-1,2-oxazole (PubChem CID 7630828) has the molecular formula C17H12FN3OS2 and a molecular weight of 357.44 g/mol. Its IUPAC name is 3-[[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylmethyl]-5-methyl-1,2-oxazole.

Molecular Properties

Compound Name3-[[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylmethyl]-5-methyl-1,2-oxazole
PubChem CID7630828
Molecular FormulaC17H12FN3OS2
Molecular Weight357.44 g/mol
Exact Mass357.04
IUPAC Name3-[[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylmethyl]-5-methyl-1,2-oxazole
SMILESCc1cc(CSc2ncnc3cc(-c4ccc(F)cc4)sc23)no1
InChIInChI=1S/C17H12FN3OS2/c1-10-6-13(21-22-10)8-23-17-16-14(19-9-20-17)7-15(24-16)11-2-4-12(18)5-3-11/h2-7,9H,8H2,1H3
InChIKeyNISXNQZKSPNOQL-UHFFFAOYSA-N
XLogP5.09
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.44
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(((5,6-Dimethylthieno[2,3-d]pyrimidin-4-yl)thio)methyl)-3,5-dimethylisoxazole
CID 704147
4-{[(3,5-dimethyl-4-isoxazolyl)methyl]sulfanyl}-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidine
CID 829569
3,5-Dimethyl-4-(quinazolin-4-ylsulfanylmethyl)-1,2-oxazole
CID 2410091
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
4-(((5-(4-Fluorophenyl)thieno[2,3-d]pyrimidin-4-yl)thio)methyl)-3,5-dimethylisoxazole
CID 1278629
N-[(4-fluorophenyl)methyl]-5-(3-methyl-1,2-oxazol-5-yl)-4-(5-methylthiophen-2-yl)pyrimidin-2-amine
CID 122186916
7-Tert-butyl-2-[(5-methylisoxazol-3-yl)methylsulfanyl]-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-amine
CID 129906146
6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(4-methylsulfanylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 172458257
12-{[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]sulfanyl}-7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),2(6),8,10-tetraene
CID 727608
4-(((5-(3,4-Dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl)thio)methyl)-3,5-dimethylisoxazole
CID 1277323
3-(7-Thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanylmethyl)-1,2-oxazole
CID 2573698
N-[2-(3,5-Dimethyl-4-isoxazolyl)ethyl]-2-[(9-fluoro[1]benzothieno[3,2-D]pyrimidin-4-YL)sulfanyl]acetamide
CID 50783011

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylmethyl]-5-methyl-1,2-oxazole?
The IUPAC name of 3-[[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylmethyl]-5-methyl-1,2-oxazole (CID 7630828) is 3-[[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylmethyl]-5-methyl-1,2-oxazole.
What is the SMILES notation for 3-[[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylmethyl]-5-methyl-1,2-oxazole?
The canonical SMILES for 3-[[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylmethyl]-5-methyl-1,2-oxazole is Cc1cc(CSc2ncnc3cc(-c4ccc(F)cc4)sc23)no1.
What is the InChIKey of 3-[[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylmethyl]-5-methyl-1,2-oxazole?
The InChIKey is NISXNQZKSPNOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN3OS2/c1-10-6-13(21-22-10)8-23-17-16-14(19-9-20-17)7-15(24-16)11-2-4-12(18)5-3-11/h2-7,9H,8H2,1H3.
What are the key properties of 3-[[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylmethyl]-5-methyl-1,2-oxazole?
3-[[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylmethyl]-5-methyl-1,2-oxazole has a molecular weight of 357.44 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylmethyl]-5-methyl-1,2-oxazole is sourced from PubChem (CID 7630828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).