3-butan-2-yl-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one

C17H16ClFN2OS2 — CID 4997265

IUPAC3-butan-2-yl-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
SMILESCCC(C)n1c(SCc2c(F)cccc2Cl)nc2ccsc2c1=O
InChIInChI=1S/C17H16ClFN2OS2/c1-3-10(2)21-16(22)15-14(7-8-23-15)20-17(21)24-9-11-12(18)5-4-6-13(11)19/h4-8,10H,3,9H2,1-2H3
InChIKeyKSJNBPJQVFGAEJ-UHFFFAOYSA-N
MW382.91 g/mol
LogP5.51
Rot. Bonds5

About 3-butan-2-yl-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one

3-butan-2-yl-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 4997265) has the molecular formula C17H16ClFN2OS2 and a molecular weight of 382.91 g/mol. Its IUPAC name is 3-butan-2-yl-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-butan-2-yl-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID4997265
Molecular FormulaC17H16ClFN2OS2
Molecular Weight382.91 g/mol
Exact Mass382.04
IUPAC Name3-butan-2-yl-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
SMILESCCC(C)n1c(SCc2c(F)cccc2Cl)nc2ccsc2c1=O
InChIInChI=1S/C17H16ClFN2OS2/c1-3-10(2)21-16(22)15-14(7-8-23-15)20-17(21)24-9-11-12(18)5-4-6-13(11)19/h4-8,10H,3,9H2,1-2H3
InChIKeyKSJNBPJQVFGAEJ-UHFFFAOYSA-N
XLogP5.51
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.91
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-butan-2-yl-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one (CID 4997265) is 3-butan-2-yl-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-butan-2-yl-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-butan-2-yl-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one is CCC(C)n1c(SCc2c(F)cccc2Cl)nc2ccsc2c1=O.
What is the InChIKey of 3-butan-2-yl-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is KSJNBPJQVFGAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN2OS2/c1-3-10(2)21-16(22)15-14(7-8-23-15)20-17(21)24-9-11-12(18)5-4-6-13(11)19/h4-8,10H,3,9H2,1-2H3.
What are the key properties of 3-butan-2-yl-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
3-butan-2-yl-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 382.91 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 4997265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).