2-benzylsulfanyl-4-methylsulfanylindeno[1,2-d]pyrimidin-5-one

C19H14N2OS2 — CID 139230796

IUPAC2-benzylsulfanyl-4-methylsulfanylindeno[1,2-d]pyrimidin-5-one
SMILESCSc1nc(SCc2ccccc2)nc2c1C(=O)c1ccccc1-2
InChIInChI=1S/C19H14N2OS2/c1-23-18-15-16(13-9-5-6-10-14(13)17(15)22)20-19(21-18)24-11-12-7-3-2-4-8-12/h2-10H,11H2,1H3
InChIKeyQJLOGBQPFLZLBL-UHFFFAOYSA-N
MW350.47 g/mol
LogP4.70
Rot. Bonds4

About 2-benzylsulfanyl-4-methylsulfanylindeno[1,2-d]pyrimidin-5-one

2-benzylsulfanyl-4-methylsulfanylindeno[1,2-d]pyrimidin-5-one (PubChem CID 139230796) has the molecular formula C19H14N2OS2 and a molecular weight of 350.47 g/mol. Its IUPAC name is 2-benzylsulfanyl-4-methylsulfanylindeno[1,2-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-benzylsulfanyl-4-methylsulfanylindeno[1,2-d]pyrimidin-5-one
PubChem CID139230796
Molecular FormulaC19H14N2OS2
Molecular Weight350.47 g/mol
Exact Mass350.05
IUPAC Name2-benzylsulfanyl-4-methylsulfanylindeno[1,2-d]pyrimidin-5-one
SMILESCSc1nc(SCc2ccccc2)nc2c1C(=O)c1ccccc1-2
InChIInChI=1S/C19H14N2OS2/c1-23-18-15-16(13-9-5-6-10-14(13)17(15)22)20-19(21-18)24-11-12-7-3-2-4-8-12/h2-10H,11H2,1H3
InChIKeyQJLOGBQPFLZLBL-UHFFFAOYSA-N
XLogP4.70
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-4-methylsulfanylindeno[1,2-d]pyrimidin-5-one?
The IUPAC name of 2-benzylsulfanyl-4-methylsulfanylindeno[1,2-d]pyrimidin-5-one (CID 139230796) is 2-benzylsulfanyl-4-methylsulfanylindeno[1,2-d]pyrimidin-5-one.
What is the SMILES notation for 2-benzylsulfanyl-4-methylsulfanylindeno[1,2-d]pyrimidin-5-one?
The canonical SMILES for 2-benzylsulfanyl-4-methylsulfanylindeno[1,2-d]pyrimidin-5-one is CSc1nc(SCc2ccccc2)nc2c1C(=O)c1ccccc1-2.
What is the InChIKey of 2-benzylsulfanyl-4-methylsulfanylindeno[1,2-d]pyrimidin-5-one?
The InChIKey is QJLOGBQPFLZLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2OS2/c1-23-18-15-16(13-9-5-6-10-14(13)17(15)22)20-19(21-18)24-11-12-7-3-2-4-8-12/h2-10H,11H2,1H3.
What are the key properties of 2-benzylsulfanyl-4-methylsulfanylindeno[1,2-d]pyrimidin-5-one?
2-benzylsulfanyl-4-methylsulfanylindeno[1,2-d]pyrimidin-5-one has a molecular weight of 350.47 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-4-methylsulfanylindeno[1,2-d]pyrimidin-5-one is sourced from PubChem (CID 139230796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).