3-butyl-2-phenacylsulfanyl-[1]benzothiolo[3,2-d]pyrimidin-4-one

C22H20N2O2S2 — CID 3586879

IUPAC3-butyl-2-phenacylsulfanyl-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCCCCn1c(SCC(=O)c2ccccc2)nc2c(sc3ccccc32)c1=O
InChIInChI=1S/C22H20N2O2S2/c1-2-3-13-24-21(26)20-19(16-11-7-8-12-18(16)28-20)23-22(24)27-14-17(25)15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3
InChIKeyQYALOPHFNGWZAY-UHFFFAOYSA-N
MW408.55 g/mol
LogP5.39
Rot. Bonds7

About 3-butyl-2-phenacylsulfanyl-[1]benzothiolo[3,2-d]pyrimidin-4-one

3-butyl-2-phenacylsulfanyl-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 3586879) has the molecular formula C22H20N2O2S2 and a molecular weight of 408.55 g/mol. Its IUPAC name is 3-butyl-2-phenacylsulfanyl-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-butyl-2-phenacylsulfanyl-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID3586879
Molecular FormulaC22H20N2O2S2
Molecular Weight408.55 g/mol
Exact Mass408.10
IUPAC Name3-butyl-2-phenacylsulfanyl-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCCCCn1c(SCC(=O)c2ccccc2)nc2c(sc3ccccc32)c1=O
InChIInChI=1S/C22H20N2O2S2/c1-2-3-13-24-21(26)20-19(16-11-7-8-12-18(16)28-20)23-22(24)27-14-17(25)15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3
InChIKeyQYALOPHFNGWZAY-UHFFFAOYSA-N
XLogP5.39
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.55
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-phenacylsulfanyl-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-butyl-2-phenacylsulfanyl-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 3586879) is 3-butyl-2-phenacylsulfanyl-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-butyl-2-phenacylsulfanyl-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-butyl-2-phenacylsulfanyl-[1]benzothiolo[3,2-d]pyrimidin-4-one is CCCCn1c(SCC(=O)c2ccccc2)nc2c(sc3ccccc32)c1=O.
What is the InChIKey of 3-butyl-2-phenacylsulfanyl-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is QYALOPHFNGWZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O2S2/c1-2-3-13-24-21(26)20-19(16-11-7-8-12-18(16)28-20)23-22(24)27-14-17(25)15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3.
What are the key properties of 3-butyl-2-phenacylsulfanyl-[1]benzothiolo[3,2-d]pyrimidin-4-one?
3-butyl-2-phenacylsulfanyl-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 408.55 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-phenacylsulfanyl-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 3586879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).