3-benzyl-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylquinazolin-4-one

C23H18N4OS2 — CID 2561852

IUPAC3-benzyl-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylquinazolin-4-one
SMILESCc1sc2ncnc(Sc3nc4ccccc4c(=O)n3Cc3ccccc3)c2c1C
InChIInChI=1S/C23H18N4OS2/c1-14-15(2)29-20-19(14)21(25-13-24-20)30-23-26-18-11-7-6-10-17(18)22(28)27(23)12-16-8-4-3-5-9-16/h3-11,13H,12H2,1-2H3
InChIKeyRGMGFLSCQFJJRT-UHFFFAOYSA-N
MW430.56 g/mol
LogP5.22
Rot. Bonds4

About 3-benzyl-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylquinazolin-4-one

3-benzyl-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylquinazolin-4-one (PubChem CID 2561852) has the molecular formula C23H18N4OS2 and a molecular weight of 430.56 g/mol. Its IUPAC name is 3-benzyl-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-benzyl-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylquinazolin-4-one
PubChem CID2561852
Molecular FormulaC23H18N4OS2
Molecular Weight430.56 g/mol
Exact Mass430.09
IUPAC Name3-benzyl-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylquinazolin-4-one
SMILESCc1sc2ncnc(Sc3nc4ccccc4c(=O)n3Cc3ccccc3)c2c1C
InChIInChI=1S/C23H18N4OS2/c1-14-15(2)29-20-19(14)21(25-13-24-20)30-23-26-18-11-7-6-10-17(18)22(28)27(23)12-16-8-4-3-5-9-16/h3-11,13H,12H2,1-2H3
InChIKeyRGMGFLSCQFJJRT-UHFFFAOYSA-N
XLogP5.22
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.56
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylquinazolin-4-one?
The IUPAC name of 3-benzyl-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylquinazolin-4-one (CID 2561852) is 3-benzyl-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylquinazolin-4-one.
What is the SMILES notation for 3-benzyl-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylquinazolin-4-one?
The canonical SMILES for 3-benzyl-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylquinazolin-4-one is Cc1sc2ncnc(Sc3nc4ccccc4c(=O)n3Cc3ccccc3)c2c1C.
What is the InChIKey of 3-benzyl-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylquinazolin-4-one?
The InChIKey is RGMGFLSCQFJJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4OS2/c1-14-15(2)29-20-19(14)21(25-13-24-20)30-23-26-18-11-7-6-10-17(18)22(28)27(23)12-16-8-4-3-5-9-16/h3-11,13H,12H2,1-2H3.
What are the key properties of 3-benzyl-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylquinazolin-4-one?
3-benzyl-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylquinazolin-4-one has a molecular weight of 430.56 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylquinazolin-4-one is sourced from PubChem (CID 2561852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).