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

C18H24N2O3S — CID 4132843

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

3-methylbutyl 2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate (PubChem CID 4132843) has the molecular formula C18H24N2O3S and a molecular weight of 348.47 g/mol. Its IUPAC name is 3-methylbutyl 2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate.

Molecular Properties

• Compound Name: 3-methylbutyl 2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate
• PubChem CID: 4132843
• Molecular Formula: C18H24N2O3S
• Molecular Weight: 348.47 g/mol
• Exact Mass: 348.15
• IUPAC Name: 3-methylbutyl 2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate
• SMILES: CC(C)CCOC(=O)Cn1cnc2sc3c(c2c1=O)CCC(C)C3
• InChI: InChI=1S/C18H24N2O3S/c1-11(2)6-7-23-15(21)9-20-10-19-17-16(18(20)22)13-5-4-12(3)8-14(13)24-17/h10-12H,4-9H2,1-3H3
• InChIKey: MPFUIVNJARDUGZ-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 61.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	348.47
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-methylbutyl 2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate (CID 4132843) is 3-methylbutyl 2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate.

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

The canonical SMILES for 3-methylbutyl 2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate is CC(C)CCOC(=O)Cn1cnc2sc3c(c2c1=O)CCC(C)C3.

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

The InChIKey is MPFUIVNJARDUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3S/c1-11(2)6-7-23-15(21)9-20-10-19-17-16(18(20)22)13-5-4-12(3)8-14(13)24-17/h10-12H,4-9H2,1-3H3.

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

3-methylbutyl 2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate has a molecular weight of 348.47 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methylbutyl 2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate is sourced from PubChem (CID 4132843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).