2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-3,6-dimethylthieno[2,3-d]pyrimidin-4-one

C16H13FN2O2S2 — CID 39860954

IUPAC2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-3,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1cc2c(=O)n(C)c(SCC(=O)c3ccccc3F)nc2s1
InChIInChI=1S/C16H13FN2O2S2/c1-9-7-11-14(23-9)18-16(19(2)15(11)21)22-8-13(20)10-5-3-4-6-12(10)17/h3-7H,8H2,1-2H3
InChIKeyGRWYWOAQHUKVNJ-UHFFFAOYSA-N
MW348.42 g/mol
LogP3.42
Rot. Bonds4

About 2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-3,6-dimethylthieno[2,3-d]pyrimidin-4-one

2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-3,6-dimethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 39860954) has the molecular formula C16H13FN2O2S2 and a molecular weight of 348.42 g/mol. Its IUPAC name is 2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-3,6-dimethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-3,6-dimethylthieno[2,3-d]pyrimidin-4-one
PubChem CID39860954
Molecular FormulaC16H13FN2O2S2
Molecular Weight348.42 g/mol
Exact Mass348.04
IUPAC Name2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-3,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1cc2c(=O)n(C)c(SCC(=O)c3ccccc3F)nc2s1
InChIInChI=1S/C16H13FN2O2S2/c1-9-7-11-14(23-9)18-16(19(2)15(11)21)22-8-13(20)10-5-3-4-6-12(10)17/h3-7H,8H2,1-2H3
InChIKeyGRWYWOAQHUKVNJ-UHFFFAOYSA-N
XLogP3.42
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 6488838
3-(3,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoic acid
CID 27241406
2-(3,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide
CID 135996262
2-(3-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 35772562
2-[2-(2,5-dichlorothiophen-3-yl)-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one
CID 27241325
1-(2,5-dimethylthiophen-3-yl)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 17412207
N-(2-fluorophenyl)-2-[3-(furan-2-ylmethyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 6488765
10-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7876997
2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one
CID 39417248
2-(6-ethyl-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetic acid
CID 7174412
N-(2-fluorophenyl)-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 35772809
2-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
CID 18196963

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-3,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-3,6-dimethylthieno[2,3-d]pyrimidin-4-one (CID 39860954) is 2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-3,6-dimethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-3,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-3,6-dimethylthieno[2,3-d]pyrimidin-4-one is Cc1cc2c(=O)n(C)c(SCC(=O)c3ccccc3F)nc2s1.
What is the InChIKey of 2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-3,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is GRWYWOAQHUKVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O2S2/c1-9-7-11-14(23-9)18-16(19(2)15(11)21)22-8-13(20)10-5-3-4-6-12(10)17/h3-7H,8H2,1-2H3.
What are the key properties of 2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-3,6-dimethylthieno[2,3-d]pyrimidin-4-one?
2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-3,6-dimethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 348.42 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-3,6-dimethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 39860954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).