3-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

C19H16FN3O2S2 — CID 16624081

IUPAC3-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(Cc3csc(COc4ccc(F)cc4)n3)c(=O)c2c1C
InChIInChI=1S/C19H16FN3O2S2/c1-11-12(2)27-18-17(11)19(24)23(10-21-18)7-14-9-26-16(22-14)8-25-15-5-3-13(20)4-6-15/h3-6,9-10H,7-8H2,1-2H3
InChIKeyINXQCAZHSPHLKI-UHFFFAOYSA-N
MW401.49 g/mol
LogP4.30
Rot. Bonds5

About 3-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

3-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 16624081) has the molecular formula C19H16FN3O2S2 and a molecular weight of 401.49 g/mol. Its IUPAC name is 3-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
PubChem CID16624081
Molecular FormulaC19H16FN3O2S2
Molecular Weight401.49 g/mol
Exact Mass401.07
IUPAC Name3-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(Cc3csc(COc4ccc(F)cc4)n3)c(=O)c2c1C
InChIInChI=1S/C19H16FN3O2S2/c1-11-12(2)27-18-17(11)19(24)23(10-21-18)7-14-9-26-16(22-14)8-25-15-5-3-13(20)4-6-15/h3-6,9-10H,7-8H2,1-2H3
InChIKeyINXQCAZHSPHLKI-UHFFFAOYSA-N
XLogP4.30
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (CID 16624081) is 3-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is Cc1sc2ncn(Cc3csc(COc4ccc(F)cc4)n3)c(=O)c2c1C.
What is the InChIKey of 3-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is INXQCAZHSPHLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O2S2/c1-11-12(2)27-18-17(11)19(24)23(10-21-18)7-14-9-26-16(22-14)8-25-15-5-3-13(20)4-6-15/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of 3-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
3-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 401.49 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 16624081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).