3-benzyl-7-tert-butyl-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C22H26N2OS2 — CID 3764606

IUPAC3-benzyl-7-tert-butyl-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCC(C(C)(C)C)C3
InChIInChI=1S/C22H26N2OS2/c1-22(2,3)15-10-11-16-17(12-15)27-19-18(16)20(25)24(21(23-19)26-4)13-14-8-6-5-7-9-14/h5-9,15H,10-13H2,1-4H3
InChIKeyQHHBIEMYRBISCD-UHFFFAOYSA-N
MW398.60 g/mol
LogP5.38
Rot. Bonds3

About 3-benzyl-7-tert-butyl-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-benzyl-7-tert-butyl-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 3764606) has the molecular formula C22H26N2OS2 and a molecular weight of 398.60 g/mol. Its IUPAC name is 3-benzyl-7-tert-butyl-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-benzyl-7-tert-butyl-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID3764606
Molecular FormulaC22H26N2OS2
Molecular Weight398.60 g/mol
Exact Mass398.15
IUPAC Name3-benzyl-7-tert-butyl-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCC(C(C)(C)C)C3
InChIInChI=1S/C22H26N2OS2/c1-22(2,3)15-10-11-16-17(12-15)27-19-18(16)20(25)24(21(23-19)26-4)13-14-8-6-5-7-9-14/h5-9,15H,10-13H2,1-4H3
InChIKeyQHHBIEMYRBISCD-UHFFFAOYSA-N
XLogP5.38
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.60
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-tert-butyl-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-benzyl-7-tert-butyl-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 3764606) is 3-benzyl-7-tert-butyl-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-benzyl-7-tert-butyl-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-benzyl-7-tert-butyl-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCC(C(C)(C)C)C3.
What is the InChIKey of 3-benzyl-7-tert-butyl-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is QHHBIEMYRBISCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2OS2/c1-22(2,3)15-10-11-16-17(12-15)27-19-18(16)20(25)24(21(23-19)26-4)13-14-8-6-5-7-9-14/h5-9,15H,10-13H2,1-4H3.
What are the key properties of 3-benzyl-7-tert-butyl-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-benzyl-7-tert-butyl-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 398.60 g/mol, XLogP of 5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-tert-butyl-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3764606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).