3-oxo-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-3-(5-propan-2-ylfuran-2-yl)propanenitrile

C20H19N3O3S — CID 154875547

About 3-oxo-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-3-(5-propan-2-ylfuran-2-yl)propanenitrile

3-oxo-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-3-(5-propan-2-ylfuran-2-yl)propanenitrile (PubChem CID 154875547) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is 3-oxo-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-3-(5-propan-2-ylfuran-2-yl)propanenitrile.

Molecular Properties

• Compound Name: 3-oxo-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-3-(5-propan-2-ylfuran-2-yl)propanenitrile
• PubChem CID: 154875547
• Molecular Formula: C20H19N3O3S
• Molecular Weight: 381.46 g/mol
• Exact Mass: 381.11
• IUPAC Name: 3-oxo-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-3-(5-propan-2-ylfuran-2-yl)propanenitrile
• SMILES: CC(C)c1ccc(C(=O)C(C#N)c2nc3sc4c(c3c(=O)[nH]2)CCCC4)o1
• InChI: InChI=1S/C20H19N3O3S/c1-10(2)13-7-8-14(26-13)17(24)12(9-21)18-22-19(25)16-11-5-3-4-6-15(11)27-20(16)23-18/h7-8,10,12H,3-6H2,1-2H3,(H,22,23,25)
• InChIKey: TXBRKTSYWKJISG-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 99.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.46
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-3-(5-propan-2-ylfuran-2-yl)propanenitrile?

The IUPAC name of 3-oxo-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-3-(5-propan-2-ylfuran-2-yl)propanenitrile (CID 154875547) is 3-oxo-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-3-(5-propan-2-ylfuran-2-yl)propanenitrile.

What is the SMILES notation for 3-oxo-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-3-(5-propan-2-ylfuran-2-yl)propanenitrile?

The canonical SMILES for 3-oxo-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-3-(5-propan-2-ylfuran-2-yl)propanenitrile is CC(C)c1ccc(C(=O)C(C#N)c2nc3sc4c(c3c(=O)[nH]2)CCCC4)o1.

What is the InChIKey of 3-oxo-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-3-(5-propan-2-ylfuran-2-yl)propanenitrile?

The InChIKey is TXBRKTSYWKJISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-10(2)13-7-8-14(26-13)17(24)12(9-21)18-22-19(25)16-11-5-3-4-6-15(11)27-20(16)23-18/h7-8,10,12H,3-6H2,1-2H3,(H,22,23,25).

What are the key properties of 3-oxo-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-3-(5-propan-2-ylfuran-2-yl)propanenitrile?

3-oxo-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-3-(5-propan-2-ylfuran-2-yl)propanenitrile has a molecular weight of 381.46 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-oxo-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-3-(5-propan-2-ylfuran-2-yl)propanenitrile is sourced from PubChem (CID 154875547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).