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

C22H25N3O2S — CID 3621897

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

2-methylpropyl 4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoate (PubChem CID 3621897) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is 2-methylpropyl 4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoate.

Molecular Properties

• Compound Name: 2-methylpropyl 4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoate
• PubChem CID: 3621897
• Molecular Formula: C22H25N3O2S
• Molecular Weight: 395.53 g/mol
• Exact Mass: 395.17
• IUPAC Name: 2-methylpropyl 4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoate
• SMILES: CC(C)COC(=O)c1ccc(Nc2ncnc3sc4c(c23)CCC(C)C4)cc1
• InChI: InChI=1S/C22H25N3O2S/c1-13(2)11-27-22(26)15-5-7-16(8-6-15)25-20-19-17-9-4-14(3)10-18(17)28-21(19)24-12-23-20/h5-8,12-14H,4,9-11H2,1-3H3,(H,23,24,25)
• InChIKey: CWHKXNAGPAXNDR-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.53
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-methylpropyl 4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoate (CID 3621897) is 2-methylpropyl 4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoate.

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

The canonical SMILES for 2-methylpropyl 4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoate is CC(C)COC(=O)c1ccc(Nc2ncnc3sc4c(c23)CCC(C)C4)cc1.

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

The InChIKey is CWHKXNAGPAXNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-13(2)11-27-22(26)15-5-7-16(8-6-15)25-20-19-17-9-4-14(3)10-18(17)28-21(19)24-12-23-20/h5-8,12-14H,4,9-11H2,1-3H3,(H,23,24,25).

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

2-methylpropyl 4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoate has a molecular weight of 395.53 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoate is sourced from PubChem (CID 3621897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).