2-[(1R)-1-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

C24H19FN4O2S2 — CID 41449853

About 2-[(1R)-1-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[(1R)-1-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 41449853) has the molecular formula C24H19FN4O2S2 and a molecular weight of 478.57 g/mol. Its IUPAC name is 2-[(1R)-1-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[(1R)-1-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 41449853
• Molecular Formula: C24H19FN4O2S2
• Molecular Weight: 478.57 g/mol
• Exact Mass: 478.09
• IUPAC Name: 2-[(1R)-1-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
• SMILES: Cc1sc2nc([C@@H](C)Sc3nc4ccccc4c(=O)n3-c3ccccc3F)[nH]c(=O)c2c1C
• InChI: InChI=1S/C24H19FN4O2S2/c1-12-13(2)32-22-19(12)21(30)27-20(28-22)14(3)33-24-26-17-10-6-4-8-15(17)23(31)29(24)18-11-7-5-9-16(18)25/h4-11,14H,1-3H3,(H,27,28,30)/t14-/m1/s1
• InChIKey: VKYUHRVAVICVKR-CQSZACIVSA-N
• XLogP: 5.29
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.57
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-[(1R)-1-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 41449853) is 2-[(1R)-1-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-[(1R)-1-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-[(1R)-1-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc([C@@H](C)Sc3nc4ccccc4c(=O)n3-c3ccccc3F)[nH]c(=O)c2c1C.

What is the InChIKey of 2-[(1R)-1-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?

The InChIKey is VKYUHRVAVICVKR-CQSZACIVSA-N. The full InChI is InChI=1S/C24H19FN4O2S2/c1-12-13(2)32-22-19(12)21(30)27-20(28-22)14(3)33-24-26-17-10-6-4-8-15(17)23(31)29(24)18-11-7-5-9-16(18)25/h4-11,14H,1-3H3,(H,27,28,30)/t14-/m1/s1.

What are the key properties of 2-[(1R)-1-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?

2-[(1R)-1-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 478.57 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R)-1-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 41449853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).