3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C17H19N3OS2 — CID 39771081

About 3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 39771081) has the molecular formula C17H19N3OS2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 39771081
• Molecular Formula: C17H19N3OS2
• Molecular Weight: 345.49 g/mol
• Exact Mass: 345.10
• IUPAC Name: 3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: CC(C)c1nc(Cn2cnc3sc4c(c3c2=O)CCCC4)cs1
• InChI: InChI=1S/C17H19N3OS2/c1-10(2)15-19-11(8-22-15)7-20-9-18-16-14(17(20)21)12-5-3-4-6-13(12)23-16/h8-10H,3-7H2,1-2H3
• InChIKey: BFVYTQRVHHXCDO-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 47.78 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	345.49
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_65_pyridone_A(3)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 39771081) is 3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

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

The canonical SMILES for 3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is CC(C)c1nc(Cn2cnc3sc4c(c3c2=O)CCCC4)cs1.

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

The InChIKey is BFVYTQRVHHXCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS2/c1-10(2)15-19-11(8-22-15)7-20-9-18-16-14(17(20)21)12-5-3-4-6-13(12)23-16/h8-10H,3-7H2,1-2H3.

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

3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 345.49 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 39771081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).