3-[4-[2-(3-chloro-4-methoxyphenyl)ethylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanoic acid

C22H20ClN3O3S — CID 139945746

About 3-[4-[2-(3-chloro-4-methoxyphenyl)ethylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanoic acid

3-[4-[2-(3-chloro-4-methoxyphenyl)ethylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanoic acid (PubChem CID 139945746) has the molecular formula C22H20ClN3O3S and a molecular weight of 441.94 g/mol. Its IUPAC name is 3-[4-[2-(3-chloro-4-methoxyphenyl)ethylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-(3-chloro-4-methoxyphenyl)ethylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanoic acid
• PubChem CID: 139945746
• Molecular Formula: C22H20ClN3O3S
• Molecular Weight: 441.94 g/mol
• Exact Mass: 441.09
• IUPAC Name: 3-[4-[2-(3-chloro-4-methoxyphenyl)ethylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanoic acid
• SMILES: COc1ccc(CCNc2nc(CCC(=O)O)nc3sc4ccccc4c23)cc1Cl
• InChI: InChI=1S/C22H20ClN3O3S/c1-29-16-7-6-13(12-15(16)23)10-11-24-21-20-14-4-2-3-5-17(14)30-22(20)26-18(25-21)8-9-19(27)28/h2-7,12H,8-11H2,1H3,(H,27,28)(H,24,25,26)
• InChIKey: RYALSRSAIFGGID-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 84.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.94
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(3-chloro-4-methoxyphenyl)ethylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanoic acid?

The IUPAC name of 3-[4-[2-(3-chloro-4-methoxyphenyl)ethylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanoic acid (CID 139945746) is 3-[4-[2-(3-chloro-4-methoxyphenyl)ethylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanoic acid.

What is the SMILES notation for 3-[4-[2-(3-chloro-4-methoxyphenyl)ethylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanoic acid?

The canonical SMILES for 3-[4-[2-(3-chloro-4-methoxyphenyl)ethylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanoic acid is COc1ccc(CCNc2nc(CCC(=O)O)nc3sc4ccccc4c23)cc1Cl.

What is the InChIKey of 3-[4-[2-(3-chloro-4-methoxyphenyl)ethylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanoic acid?

The InChIKey is RYALSRSAIFGGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3S/c1-29-16-7-6-13(12-15(16)23)10-11-24-21-20-14-4-2-3-5-17(14)30-22(20)26-18(25-21)8-9-19(27)28/h2-7,12H,8-11H2,1H3,(H,27,28)(H,24,25,26).

What are the key properties of 3-[4-[2-(3-chloro-4-methoxyphenyl)ethylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanoic acid?

3-[4-[2-(3-chloro-4-methoxyphenyl)ethylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanoic acid has a molecular weight of 441.94 g/mol, XLogP of 5.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-(3-chloro-4-methoxyphenyl)ethylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanoic acid is sourced from PubChem (CID 139945746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).