propyl 4-[(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoate

C25H30N2O3S — CID 44638049

About propyl 4-[(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoate

propyl 4-[(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoate (PubChem CID 44638049) has the molecular formula C25H30N2O3S and a molecular weight of 438.59 g/mol. Its IUPAC name is propyl 4-[(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoate.

Molecular Properties

• Compound Name: propyl 4-[(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoate
• PubChem CID: 44638049
• Molecular Formula: C25H30N2O3S
• Molecular Weight: 438.59 g/mol
• Exact Mass: 438.20
• IUPAC Name: propyl 4-[(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoate
• SMILES: CCCOC(=O)c1ccc(Cn2cnc3sc4c(c3c2=O)CCC(C(C)(C)C)C4)cc1
• InChI: InChI=1S/C25H30N2O3S/c1-5-12-30-24(29)17-8-6-16(7-9-17)14-27-15-26-22-21(23(27)28)19-11-10-18(25(2,3)4)13-20(19)31-22/h6-9,15,18H,5,10-14H2,1-4H3
• InChIKey: OVWRNTWSIILTNX-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 61.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.59
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of propyl 4-[(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoate (CID 44638049) is propyl 4-[(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoate.

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

The canonical SMILES for propyl 4-[(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoate is CCCOC(=O)c1ccc(Cn2cnc3sc4c(c3c2=O)CCC(C(C)(C)C)C4)cc1.

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

The InChIKey is OVWRNTWSIILTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3S/c1-5-12-30-24(29)17-8-6-16(7-9-17)14-27-15-26-22-21(23(27)28)19-11-10-18(25(2,3)4)13-20(19)31-22/h6-9,15,18H,5,10-14H2,1-4H3.

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

propyl 4-[(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoate has a molecular weight of 438.59 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 4-[(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoate is sourced from PubChem (CID 44638049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).