2-[(4-fluorophenyl)methylsulfanyl]-9-methyl-5H-thiochromeno[4,3-d]pyrimidine

C19H15FN2S2 — CID 1488854

IUPAC2-[(4-fluorophenyl)methylsulfanyl]-9-methyl-5H-thiochromeno[4,3-d]pyrimidine
SMILESCc1ccc2c(c1)-c1nc(SCc3ccc(F)cc3)ncc1CS2
InChIInChI=1S/C19H15FN2S2/c1-12-2-7-17-16(8-12)18-14(11-23-17)9-21-19(22-18)24-10-13-3-5-15(20)6-4-13/h2-9H,10-11H2,1H3
InChIKeyXRFIZHDYFULEDK-UHFFFAOYSA-N
MW354.48 g/mol
LogP5.49
Rot. Bonds3

About 2-[(4-fluorophenyl)methylsulfanyl]-9-methyl-5H-thiochromeno[4,3-d]pyrimidine

2-[(4-fluorophenyl)methylsulfanyl]-9-methyl-5H-thiochromeno[4,3-d]pyrimidine (PubChem CID 1488854) has the molecular formula C19H15FN2S2 and a molecular weight of 354.48 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanyl]-9-methyl-5H-thiochromeno[4,3-d]pyrimidine.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfanyl]-9-methyl-5H-thiochromeno[4,3-d]pyrimidine
PubChem CID1488854
Molecular FormulaC19H15FN2S2
Molecular Weight354.48 g/mol
Exact Mass354.07
IUPAC Name2-[(4-fluorophenyl)methylsulfanyl]-9-methyl-5H-thiochromeno[4,3-d]pyrimidine
SMILESCc1ccc2c(c1)-c1nc(SCc3ccc(F)cc3)ncc1CS2
InChIInChI=1S/C19H15FN2S2/c1-12-2-7-17-16(8-12)18-14(11-23-17)9-21-19(22-18)24-10-13-3-5-15(20)6-4-13/h2-9H,10-11H2,1H3
InChIKeyXRFIZHDYFULEDK-UHFFFAOYSA-N
XLogP5.49
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.48
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-9-methyl-5H-thiochromeno[4,3-d]pyrimidine?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-9-methyl-5H-thiochromeno[4,3-d]pyrimidine (CID 1488854) is 2-[(4-fluorophenyl)methylsulfanyl]-9-methyl-5H-thiochromeno[4,3-d]pyrimidine.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfanyl]-9-methyl-5H-thiochromeno[4,3-d]pyrimidine?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfanyl]-9-methyl-5H-thiochromeno[4,3-d]pyrimidine is Cc1ccc2c(c1)-c1nc(SCc3ccc(F)cc3)ncc1CS2.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanyl]-9-methyl-5H-thiochromeno[4,3-d]pyrimidine?
The InChIKey is XRFIZHDYFULEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN2S2/c1-12-2-7-17-16(8-12)18-14(11-23-17)9-21-19(22-18)24-10-13-3-5-15(20)6-4-13/h2-9H,10-11H2,1H3.
What are the key properties of 2-[(4-fluorophenyl)methylsulfanyl]-9-methyl-5H-thiochromeno[4,3-d]pyrimidine?
2-[(4-fluorophenyl)methylsulfanyl]-9-methyl-5H-thiochromeno[4,3-d]pyrimidine has a molecular weight of 354.48 g/mol, XLogP of 5.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfanyl]-9-methyl-5H-thiochromeno[4,3-d]pyrimidine is sourced from PubChem (CID 1488854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).