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

C24H18FN3O2S3 — CID 16567094

IUPAC2-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-3-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCn1c(SCc2csc(COc3ccc(F)cc3)n2)nc2scc(-c3ccccc3)c2c1=O
InChIInChI=1S/C24H18FN3O2S3/c1-28-23(29)21-19(15-5-3-2-4-6-15)14-32-22(21)27-24(28)33-13-17-12-31-20(26-17)11-30-18-9-7-16(25)8-10-18/h2-10,12,14H,11,13H2,1H3
InChIKeyDZJRXFPBGWTIFB-UHFFFAOYSA-N
MW495.63 g/mol
LogP6.13
Rot. Bonds7

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

2-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-3-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one (PubChem CID 16567094) has the molecular formula C24H18FN3O2S3 and a molecular weight of 495.63 g/mol. Its IUPAC name is 2-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-3-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-3-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
PubChem CID16567094
Molecular FormulaC24H18FN3O2S3
Molecular Weight495.63 g/mol
Exact Mass495.05
IUPAC Name2-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-3-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCn1c(SCc2csc(COc3ccc(F)cc3)n2)nc2scc(-c3ccccc3)c2c1=O
InChIInChI=1S/C24H18FN3O2S3/c1-28-23(29)21-19(15-5-3-2-4-6-15)14-32-22(21)27-24(28)33-13-17-12-31-20(26-17)11-30-18-9-7-16(25)8-10-18/h2-10,12,14H,11,13H2,1H3
InChIKeyDZJRXFPBGWTIFB-UHFFFAOYSA-N
XLogP6.13
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.63
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-3-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-3-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one (CID 16567094) is 2-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-3-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-3-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-3-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one is Cn1c(SCc2csc(COc3ccc(F)cc3)n2)nc2scc(-c3ccccc3)c2c1=O.
What is the InChIKey of 2-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-3-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is DZJRXFPBGWTIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN3O2S3/c1-28-23(29)21-19(15-5-3-2-4-6-15)14-32-22(21)27-24(28)33-13-17-12-31-20(26-17)11-30-18-9-7-16(25)8-10-18/h2-10,12,14H,11,13H2,1H3.
What are the key properties of 2-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-3-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one?
2-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-3-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 495.63 g/mol, XLogP of 6.13, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-3-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 16567094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).