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

C18H16N3O2S- — CID 4652798

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

4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoate (PubChem CID 4652798) has the molecular formula C18H16N3O2S- and a molecular weight of 338.41 g/mol. Its IUPAC name is 4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoate.

Molecular Properties

• Compound Name: 4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoate
• PubChem CID: 4652798
• Molecular Formula: C18H16N3O2S-
• Molecular Weight: 338.41 g/mol
• Exact Mass: 338.10
• IUPAC Name: 4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoate
• SMILES: CC1CCc2c(sc3ncnc(Nc4ccc(C(=O)[O-])cc4)c23)C1
• InChI: InChI=1S/C18H17N3O2S/c1-10-2-7-13-14(8-10)24-17-15(13)16(19-9-20-17)21-12-5-3-11(4-6-12)18(22)23/h3-6,9-10H,2,7-8H2,1H3,(H,22,23)(H,19,20,21)/p-1
• InChIKey: WLHCLBCOEGXXQF-UHFFFAOYSA-M
• XLogP: 2.92
• TPSA: 77.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	338.41
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoate (CID 4652798) is 4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoate.

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

The canonical SMILES for 4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoate is CC1CCc2c(sc3ncnc(Nc4ccc(C(=O)[O-])cc4)c23)C1.

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

The InChIKey is WLHCLBCOEGXXQF-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H17N3O2S/c1-10-2-7-13-14(8-10)24-17-15(13)16(19-9-20-17)21-12-5-3-11(4-6-12)18(22)23/h3-6,9-10H,2,7-8H2,1H3,(H,22,23)(H,19,20,21)/p-1.

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

4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoate has a molecular weight of 338.41 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoate is sourced from PubChem (CID 4652798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).