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

C19H26N2O3S — CID 2791813

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

2-methylpropyl 2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)butanoate (PubChem CID 2791813) has the molecular formula C19H26N2O3S and a molecular weight of 362.50 g/mol. Its IUPAC name is 2-methylpropyl 2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)butanoate.

Molecular Properties

• Compound Name: 2-methylpropyl 2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)butanoate
• PubChem CID: 2791813
• Molecular Formula: C19H26N2O3S
• Molecular Weight: 362.50 g/mol
• Exact Mass: 362.17
• IUPAC Name: 2-methylpropyl 2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)butanoate
• SMILES: CCC(C(=O)OCC(C)C)n1cnc2sc3c(c2c1=O)CCC(C)C3
• InChI: InChI=1S/C19H26N2O3S/c1-5-14(19(23)24-9-11(2)3)21-10-20-17-16(18(21)22)13-7-6-12(4)8-15(13)25-17/h10-12,14H,5-9H2,1-4H3
• InChIKey: GIJDWOZJNHJAIL-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 61.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	362.50
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-methylpropyl 2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)butanoate (CID 2791813) is 2-methylpropyl 2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)butanoate.

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

The canonical SMILES for 2-methylpropyl 2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)butanoate is CCC(C(=O)OCC(C)C)n1cnc2sc3c(c2c1=O)CCC(C)C3.

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

The InChIKey is GIJDWOZJNHJAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3S/c1-5-14(19(23)24-9-11(2)3)21-10-20-17-16(18(21)22)13-7-6-12(4)8-15(13)25-17/h10-12,14H,5-9H2,1-4H3.

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

2-methylpropyl 2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)butanoate has a molecular weight of 362.50 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)butanoate is sourced from PubChem (CID 2791813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).