3-[(E)-(5-methylfuran-2-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C16H15N3O2S — CID 6858477

About 3-[(E)-(5-methylfuran-2-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-[(E)-(5-methylfuran-2-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 6858477) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is 3-[(E)-(5-methylfuran-2-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[(E)-(5-methylfuran-2-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 6858477
• Molecular Formula: C16H15N3O2S
• Molecular Weight: 313.38 g/mol
• Exact Mass: 313.09
• IUPAC Name: 3-[(E)-(5-methylfuran-2-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: Cc1ccc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)o1
• InChI: InChI=1S/C16H15N3O2S/c1-10-6-7-11(21-10)8-18-19-9-17-15-14(16(19)20)12-4-2-3-5-13(12)22-15/h6-9H,2-5H2,1H3/b18-8+
• InChIKey: KIMKQSWONKUJJJ-QGMBQPNBSA-N
• XLogP: 3.12
• TPSA: 60.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	313.38
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(5-methylfuran-2-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 3-[(E)-(5-methylfuran-2-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 6858477) is 3-[(E)-(5-methylfuran-2-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 3-[(E)-(5-methylfuran-2-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 3-[(E)-(5-methylfuran-2-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is Cc1ccc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)o1.

What is the InChIKey of 3-[(E)-(5-methylfuran-2-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The InChIKey is KIMKQSWONKUJJJ-QGMBQPNBSA-N. The full InChI is InChI=1S/C16H15N3O2S/c1-10-6-7-11(21-10)8-18-19-9-17-15-14(16(19)20)12-4-2-3-5-13(12)22-15/h6-9H,2-5H2,1H3/b18-8+.

What are the key properties of 3-[(E)-(5-methylfuran-2-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

3-[(E)-(5-methylfuran-2-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 313.38 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-(5-methylfuran-2-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 6858477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).