2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

C19H19FN2O3S2 — CID 3173222

IUPAC2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCOCCn1c(SCC(=O)c2ccc(F)cc2)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C19H19FN2O3S2/c1-11-12(2)27-17-16(11)18(24)22(8-9-25-3)19(21-17)26-10-15(23)13-4-6-14(20)7-5-13/h4-7H,8-10H2,1-3H3
InChIKeyUQUXTDBXEXZZLO-UHFFFAOYSA-N
MW406.50 g/mol
LogP3.84
Rot. Bonds7

About 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 3173222) has the molecular formula C19H19FN2O3S2 and a molecular weight of 406.50 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
PubChem CID3173222
Molecular FormulaC19H19FN2O3S2
Molecular Weight406.50 g/mol
Exact Mass406.08
IUPAC Name2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCOCCn1c(SCC(=O)c2ccc(F)cc2)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C19H19FN2O3S2/c1-11-12(2)27-17-16(11)18(24)22(8-9-25-3)19(21-17)26-10-15(23)13-4-6-14(20)7-5-13/h4-7H,8-10H2,1-3H3
InChIKeyUQUXTDBXEXZZLO-UHFFFAOYSA-N
XLogP3.84
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (CID 3173222) is 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is COCCn1c(SCC(=O)c2ccc(F)cc2)nc2sc(C)c(C)c2c1=O.
What is the InChIKey of 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is UQUXTDBXEXZZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O3S2/c1-11-12(2)27-17-16(11)18(24)22(8-9-25-3)19(21-17)26-10-15(23)13-4-6-14(20)7-5-13/h4-7H,8-10H2,1-3H3.
What are the key properties of 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 406.50 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3173222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).