2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one

C17H12FN3OS3 — CID 31273719

IUPAC2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one
SMILESCn1c(SCc2csc(-c3ccc(F)cc3)n2)nc2sccc2c1=O
InChIInChI=1S/C17H12FN3OS3/c1-21-16(22)13-6-7-23-15(13)20-17(21)25-9-12-8-24-14(19-12)10-2-4-11(18)5-3-10/h2-8H,9H2,1H3
InChIKeyIFLZISHNAARVDL-UHFFFAOYSA-N
MW389.50 g/mol
LogP4.55
Rot. Bonds4

About 2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one

2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one (PubChem CID 31273719) has the molecular formula C17H12FN3OS3 and a molecular weight of 389.50 g/mol. Its IUPAC name is 2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one
PubChem CID31273719
Molecular FormulaC17H12FN3OS3
Molecular Weight389.50 g/mol
Exact Mass389.01
IUPAC Name2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one
SMILESCn1c(SCc2csc(-c3ccc(F)cc3)n2)nc2sccc2c1=O
InChIInChI=1S/C17H12FN3OS3/c1-21-16(22)13-6-7-23-15(13)20-17(21)25-9-12-8-24-14(19-12)10-2-4-11(18)5-3-10/h2-8H,9H2,1H3
InChIKeyIFLZISHNAARVDL-UHFFFAOYSA-N
XLogP4.55
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.55
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)-1,3-thiazol-4-yl]methylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one (CID 31273719) is 2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one is Cn1c(SCc2csc(-c3ccc(F)cc3)n2)nc2sccc2c1=O.
What is the InChIKey of 2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is IFLZISHNAARVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN3OS3/c1-21-16(22)13-6-7-23-15(13)20-17(21)25-9-12-8-24-14(19-12)10-2-4-11(18)5-3-10/h2-8H,9H2,1H3.
What are the key properties of 2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one?
2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 389.50 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 31273719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).