3-methyl-4-[(3-methyl-1-benzothiophene-2-carbonyl)amino]butanoic acid

C15H17NO3S — CID 81064657

IUPAC3-methyl-4-[(3-methyl-1-benzothiophene-2-carbonyl)amino]butanoic acid
SMILESCc1c(C(=O)NCC(C)CC(=O)O)sc2ccccc12
InChIInChI=1S/C15H17NO3S/c1-9(7-13(17)18)8-16-15(19)14-10(2)11-5-3-4-6-12(11)20-14/h3-6,9H,7-8H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyWKTZEIVAAGQQNW-UHFFFAOYSA-N
MW291.37 g/mol
LogP3.05
Rot. Bonds5

About 3-methyl-4-[(3-methyl-1-benzothiophene-2-carbonyl)amino]butanoic acid

3-methyl-4-[(3-methyl-1-benzothiophene-2-carbonyl)amino]butanoic acid (PubChem CID 81064657) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is 3-methyl-4-[(3-methyl-1-benzothiophene-2-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-4-[(3-methyl-1-benzothiophene-2-carbonyl)amino]butanoic acid
PubChem CID81064657
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name3-methyl-4-[(3-methyl-1-benzothiophene-2-carbonyl)amino]butanoic acid
SMILESCc1c(C(=O)NCC(C)CC(=O)O)sc2ccccc12
InChIInChI=1S/C15H17NO3S/c1-9(7-13(17)18)8-16-15(19)14-10(2)11-5-3-4-6-12(11)20-14/h3-6,9H,7-8H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyWKTZEIVAAGQQNW-UHFFFAOYSA-N
XLogP3.05
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(3-methyl-1-benzothiophene-2-carbonyl)amino]butanoic acid?
The IUPAC name of 3-methyl-4-[(3-methyl-1-benzothiophene-2-carbonyl)amino]butanoic acid (CID 81064657) is 3-methyl-4-[(3-methyl-1-benzothiophene-2-carbonyl)amino]butanoic acid.
What is the SMILES notation for 3-methyl-4-[(3-methyl-1-benzothiophene-2-carbonyl)amino]butanoic acid?
The canonical SMILES for 3-methyl-4-[(3-methyl-1-benzothiophene-2-carbonyl)amino]butanoic acid is Cc1c(C(=O)NCC(C)CC(=O)O)sc2ccccc12.
What is the InChIKey of 3-methyl-4-[(3-methyl-1-benzothiophene-2-carbonyl)amino]butanoic acid?
The InChIKey is WKTZEIVAAGQQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-9(7-13(17)18)8-16-15(19)14-10(2)11-5-3-4-6-12(11)20-14/h3-6,9H,7-8H2,1-2H3,(H,16,19)(H,17,18).
What are the key properties of 3-methyl-4-[(3-methyl-1-benzothiophene-2-carbonyl)amino]butanoic acid?
3-methyl-4-[(3-methyl-1-benzothiophene-2-carbonyl)amino]butanoic acid has a molecular weight of 291.37 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(3-methyl-1-benzothiophene-2-carbonyl)amino]butanoic acid is sourced from PubChem (CID 81064657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).