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

C14H17N3O3S — CID 74208935

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

3-hydroxy-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]propanoic acid (PubChem CID 74208935) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 3-hydroxy-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]propanoic acid.

Molecular Properties

• Compound Name: 3-hydroxy-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]propanoic acid
• PubChem CID: 74208935
• Molecular Formula: C14H17N3O3S
• Molecular Weight: 307.38 g/mol
• Exact Mass: 307.10
• IUPAC Name: 3-hydroxy-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]propanoic acid
• SMILES: Cc1nc(NC(CO)C(=O)O)c2c3c(sc2n1)CCCC3
• InChI: InChI=1S/C14H17N3O3S/c1-7-15-12(17-9(6-18)14(19)20)11-8-4-2-3-5-10(8)21-13(11)16-7/h9,18H,2-6H2,1H3,(H,19,20)(H,15,16,17)
• InChIKey: NZMIJVWAVKIEBD-UHFFFAOYSA-N
• XLogP: 1.74
• TPSA: 95.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	307.38
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-hydroxy-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]propanoic acid (CID 74208935) is 3-hydroxy-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]propanoic acid.

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

The canonical SMILES for 3-hydroxy-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]propanoic acid is Cc1nc(NC(CO)C(=O)O)c2c3c(sc2n1)CCCC3.

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

The InChIKey is NZMIJVWAVKIEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-7-15-12(17-9(6-18)14(19)20)11-8-4-2-3-5-10(8)21-13(11)16-7/h9,18H,2-6H2,1H3,(H,19,20)(H,15,16,17).

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

3-hydroxy-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]propanoic acid has a molecular weight of 307.38 g/mol, XLogP of 1.74, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]propanoic acid is sourced from PubChem (CID 74208935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).