2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(3-propan-2-yloxypropyl)acetamide

C19H27N3O3S — CID 46606331

About 2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(3-propan-2-yloxypropyl)acetamide

2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(3-propan-2-yloxypropyl)acetamide (PubChem CID 46606331) has the molecular formula C19H27N3O3S and a molecular weight of 377.51 g/mol. Its IUPAC name is 2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(3-propan-2-yloxypropyl)acetamide.

Molecular Properties

• Compound Name: 2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(3-propan-2-yloxypropyl)acetamide
• PubChem CID: 46606331
• Molecular Formula: C19H27N3O3S
• Molecular Weight: 377.51 g/mol
• Exact Mass: 377.18
• IUPAC Name: 2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(3-propan-2-yloxypropyl)acetamide
• SMILES: CC1CCc2c(sc3ncn(CC(=O)NCCCOC(C)C)c(=O)c23)C1
• InChI: InChI=1S/C19H27N3O3S/c1-12(2)25-8-4-7-20-16(23)10-22-11-21-18-17(19(22)24)14-6-5-13(3)9-15(14)26-18/h11-13H,4-10H2,1-3H3,(H,20,23)
• InChIKey: BXTZRUORUXCJIO-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.51
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(3-propan-2-yloxypropyl)acetamide (CID 46606331) is 2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(3-propan-2-yloxypropyl)acetamide.

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

The canonical SMILES for 2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(3-propan-2-yloxypropyl)acetamide is CC1CCc2c(sc3ncn(CC(=O)NCCCOC(C)C)c(=O)c23)C1.

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

The InChIKey is BXTZRUORUXCJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3S/c1-12(2)25-8-4-7-20-16(23)10-22-11-21-18-17(19(22)24)14-6-5-13(3)9-15(14)26-18/h11-13H,4-10H2,1-3H3,(H,20,23).

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

2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(3-propan-2-yloxypropyl)acetamide has a molecular weight of 377.51 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(3-propan-2-yloxypropyl)acetamide is sourced from PubChem (CID 46606331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).