2-[cyclopropyl-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoic acid

C16H21NO3S — CID 119203461

About 2-[cyclopropyl-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoic acid

2-[cyclopropyl-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoic acid (PubChem CID 119203461) has the molecular formula C16H21NO3S and a molecular weight of 307.42 g/mol. Its IUPAC name is 2-[cyclopropyl-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[cyclopropyl-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoic acid
• PubChem CID: 119203461
• Molecular Formula: C16H21NO3S
• Molecular Weight: 307.42 g/mol
• Exact Mass: 307.12
• IUPAC Name: 2-[cyclopropyl-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoic acid
• SMILES: CC1CCc2c(C(=O)N(C3CC3)C(C)C(=O)O)csc2C1
• InChI: InChI=1S/C16H21NO3S/c1-9-3-6-12-13(8-21-14(12)7-9)15(18)17(11-4-5-11)10(2)16(19)20/h8-11H,3-7H2,1-2H3,(H,19,20)
• InChIKey: RIQNCHYQELRAKA-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	307.42
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoic acid?

The IUPAC name of 2-[cyclopropyl-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoic acid (CID 119203461) is 2-[cyclopropyl-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoic acid.

What is the SMILES notation for 2-[cyclopropyl-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoic acid?

The canonical SMILES for 2-[cyclopropyl-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoic acid is CC1CCc2c(C(=O)N(C3CC3)C(C)C(=O)O)csc2C1.

What is the InChIKey of 2-[cyclopropyl-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoic acid?

The InChIKey is RIQNCHYQELRAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-9-3-6-12-13(8-21-14(12)7-9)15(18)17(11-4-5-11)10(2)16(19)20/h8-11H,3-7H2,1-2H3,(H,19,20).

What are the key properties of 2-[cyclopropyl-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoic acid?

2-[cyclopropyl-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoic acid has a molecular weight of 307.42 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[cyclopropyl-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoic acid is sourced from PubChem (CID 119203461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).