2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)isoindole-1,3-dione

C18H13N3O3S — CID 1179008

About 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)isoindole-1,3-dione

2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)isoindole-1,3-dione (PubChem CID 1179008) has the molecular formula C18H13N3O3S and a molecular weight of 351.39 g/mol. Its IUPAC name is 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)isoindole-1,3-dione
• PubChem CID: 1179008
• Molecular Formula: C18H13N3O3S
• Molecular Weight: 351.39 g/mol
• Exact Mass: 351.07
• IUPAC Name: 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)isoindole-1,3-dione
• SMILES: O=C1c2ccccc2C(=O)N1n1cnc2sc3c(c2c1=O)CCCC3
• InChI: InChI=1S/C18H13N3O3S/c22-16-10-5-1-2-6-11(10)17(23)21(16)20-9-19-15-14(18(20)24)12-7-3-4-8-13(12)25-15/h1-2,5-6,9H,3-4,7-8H2
• InChIKey: XTJYFFQVOPEQCI-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 72.27 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	351.39
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)isoindole-1,3-dione (CID 1179008) is 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)isoindole-1,3-dione.

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

The canonical SMILES for 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1n1cnc2sc3c(c2c1=O)CCCC3.

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

The InChIKey is XTJYFFQVOPEQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O3S/c22-16-10-5-1-2-6-11(10)17(23)21(16)20-9-19-15-14(18(20)24)12-7-3-4-8-13(12)25-15/h1-2,5-6,9H,3-4,7-8H2.

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

2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)isoindole-1,3-dione has a molecular weight of 351.39 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 1179008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).