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

C14H19NO3S — CID 62676927

IUPAC2-methyl-3-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoic acid
SMILESCC1CCc2c(C(=O)NCC(C)C(=O)O)csc2C1
InChIInChI=1S/C14H19NO3S/c1-8-3-4-10-11(7-19-12(10)5-8)13(16)15-6-9(2)14(17)18/h7-9H,3-6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyWXHIAXMHNFLTQB-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.32
Rot. Bonds4

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

2-methyl-3-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoic acid (PubChem CID 62676927) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-methyl-3-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoic acid
PubChem CID62676927
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name2-methyl-3-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoic acid
SMILESCC1CCc2c(C(=O)NCC(C)C(=O)O)csc2C1
InChIInChI=1S/C14H19NO3S/c1-8-3-4-10-11(7-19-12(10)5-8)13(16)15-6-9(2)14(17)18/h7-9H,3-6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyWXHIAXMHNFLTQB-UHFFFAOYSA-N
XLogP2.32
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoic acid?
The IUPAC name of 2-methyl-3-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoic acid (CID 62676927) is 2-methyl-3-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoic acid is CC1CCc2c(C(=O)NCC(C)C(=O)O)csc2C1.
What is the InChIKey of 2-methyl-3-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoic acid?
The InChIKey is WXHIAXMHNFLTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-8-3-4-10-11(7-19-12(10)5-8)13(16)15-6-9(2)14(17)18/h7-9H,3-6H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-methyl-3-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoic acid?
2-methyl-3-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoic acid has a molecular weight of 281.38 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoic acid is sourced from PubChem (CID 62676927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).