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

C19H20N4O2S — CID 122059528

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

3-[methyl-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]propanoic acid (PubChem CID 122059528) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is 3-[methyl-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[methyl-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]propanoic acid
• PubChem CID: 122059528
• Molecular Formula: C19H20N4O2S
• Molecular Weight: 368.46 g/mol
• Exact Mass: 368.13
• IUPAC Name: 3-[methyl-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]propanoic acid
• SMILES: CN(CCC(=O)O)c1nc(-c2cccnc2)nc2sc3c(c12)CCCC3
• InChI: InChI=1S/C19H20N4O2S/c1-23(10-8-15(24)25)18-16-13-6-2-3-7-14(13)26-19(16)22-17(21-18)12-5-4-9-20-11-12/h4-5,9,11H,2-3,6-8,10H2,1H3,(H,24,25)
• InChIKey: QLMWXQDYRMXVQS-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 79.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.46
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[methyl-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]propanoic acid (CID 122059528) is 3-[methyl-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]propanoic acid.

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

The canonical SMILES for 3-[methyl-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]propanoic acid is CN(CCC(=O)O)c1nc(-c2cccnc2)nc2sc3c(c12)CCCC3.

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

The InChIKey is QLMWXQDYRMXVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S/c1-23(10-8-15(24)25)18-16-13-6-2-3-7-14(13)26-19(16)22-17(21-18)12-5-4-9-20-11-12/h4-5,9,11H,2-3,6-8,10H2,1H3,(H,24,25).

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

3-[methyl-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]propanoic acid has a molecular weight of 368.46 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[methyl-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]propanoic acid is sourced from PubChem (CID 122059528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).