2-benzylsulfanyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one

C17H12N2OS2 — CID 135439809

IUPAC2-benzylsulfanyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(SCc2ccccc2)nc2c1sc1ccccc12
InChIInChI=1S/C17H12N2OS2/c20-16-15-14(12-8-4-5-9-13(12)22-15)18-17(19-16)21-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,18,19,20)
InChIKeyIOADGBPTDRSNRW-UHFFFAOYSA-N
MW324.43 g/mol
LogP4.43
Rot. Bonds3

About 2-benzylsulfanyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one

2-benzylsulfanyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 135439809) has the molecular formula C17H12N2OS2 and a molecular weight of 324.43 g/mol. Its IUPAC name is 2-benzylsulfanyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-benzylsulfanyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID135439809
Molecular FormulaC17H12N2OS2
Molecular Weight324.43 g/mol
Exact Mass324.04
IUPAC Name2-benzylsulfanyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(SCc2ccccc2)nc2c1sc1ccccc12
InChIInChI=1S/C17H12N2OS2/c20-16-15-14(12-8-4-5-9-13(12)22-15)18-17(19-16)21-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,18,19,20)
InChIKeyIOADGBPTDRSNRW-UHFFFAOYSA-N
XLogP4.43
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-benzylsulfanyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 135439809) is 2-benzylsulfanyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-benzylsulfanyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-benzylsulfanyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is O=c1[nH]c(SCc2ccccc2)nc2c1sc1ccccc12.
What is the InChIKey of 2-benzylsulfanyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is IOADGBPTDRSNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2OS2/c20-16-15-14(12-8-4-5-9-13(12)22-15)18-17(19-16)21-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,18,19,20).
What are the key properties of 2-benzylsulfanyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
2-benzylsulfanyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 324.43 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135439809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).