5-methyl-1-[1-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]piperidine-3-carboxylic acid

C20H27N3O3S — CID 122121662

About 5-methyl-1-[1-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]piperidine-3-carboxylic acid

5-methyl-1-[1-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]piperidine-3-carboxylic acid (PubChem CID 122121662) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is 5-methyl-1-[1-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-methyl-1-[1-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]piperidine-3-carboxylic acid
• PubChem CID: 122121662
• Molecular Formula: C20H27N3O3S
• Molecular Weight: 389.52 g/mol
• Exact Mass: 389.18
• IUPAC Name: 5-methyl-1-[1-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]piperidine-3-carboxylic acid
• SMILES: CC1CCc2c(sc3nc(C(C)N4CC(C)CC(C(=O)O)C4)[nH]c(=O)c23)C1
• InChI: InChI=1S/C20H27N3O3S/c1-10-4-5-14-15(7-10)27-19-16(14)18(24)21-17(22-19)12(3)23-8-11(2)6-13(9-23)20(25)26/h10-13H,4-9H2,1-3H3,(H,25,26)(H,21,22,24)
• InChIKey: VSHRECAGJWRXFM-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 86.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.52
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[1-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]piperidine-3-carboxylic acid?

The IUPAC name of 5-methyl-1-[1-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]piperidine-3-carboxylic acid (CID 122121662) is 5-methyl-1-[1-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]piperidine-3-carboxylic acid.

What is the SMILES notation for 5-methyl-1-[1-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]piperidine-3-carboxylic acid?

The canonical SMILES for 5-methyl-1-[1-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]piperidine-3-carboxylic acid is CC1CCc2c(sc3nc(C(C)N4CC(C)CC(C(=O)O)C4)[nH]c(=O)c23)C1.

What is the InChIKey of 5-methyl-1-[1-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]piperidine-3-carboxylic acid?

The InChIKey is VSHRECAGJWRXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-10-4-5-14-15(7-10)27-19-16(14)18(24)21-17(22-19)12(3)23-8-11(2)6-13(9-23)20(25)26/h10-13H,4-9H2,1-3H3,(H,25,26)(H,21,22,24).

What are the key properties of 5-methyl-1-[1-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]piperidine-3-carboxylic acid?

5-methyl-1-[1-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]piperidine-3-carboxylic acid has a molecular weight of 389.52 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-1-[1-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122121662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).