4-methyl-4-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]pentanoic acid

C19H25N3O4S — CID 119357376

About 4-methyl-4-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]pentanoic acid

4-methyl-4-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]pentanoic acid (PubChem CID 119357376) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is 4-methyl-4-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]pentanoic acid.

Molecular Properties

• Compound Name: 4-methyl-4-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]pentanoic acid
• PubChem CID: 119357376
• Molecular Formula: C19H25N3O4S
• Molecular Weight: 391.49 g/mol
• Exact Mass: 391.16
• IUPAC Name: 4-methyl-4-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]pentanoic acid
• SMILES: CC(C)(CCC(=O)O)NC(=O)CCn1cnc2sc3c(c2c1=O)CCCC3
• InChI: InChI=1S/C19H25N3O4S/c1-19(2,9-7-15(24)25)21-14(23)8-10-22-11-20-17-16(18(22)26)12-5-3-4-6-13(12)27-17/h11H,3-10H2,1-2H3,(H,21,23)(H,24,25)
• InChIKey: UEMJOTLDZIQNDM-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 101.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.49
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-methyl-4-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]pentanoic acid (CID 119357376) is 4-methyl-4-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]pentanoic acid.

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

The canonical SMILES for 4-methyl-4-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]pentanoic acid is CC(C)(CCC(=O)O)NC(=O)CCn1cnc2sc3c(c2c1=O)CCCC3.

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

The InChIKey is UEMJOTLDZIQNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-19(2,9-7-15(24)25)21-14(23)8-10-22-11-20-17-16(18(22)26)12-5-3-4-6-13(12)27-17/h11H,3-10H2,1-2H3,(H,21,23)(H,24,25).

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

4-methyl-4-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]pentanoic acid has a molecular weight of 391.49 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-4-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]pentanoic acid is sourced from PubChem (CID 119357376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).