2-[(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]butanoic acid

C15H21NO3S — CID 43387363

IUPAC2-[(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]butanoic acid
SMILESCCC1CCc2sc(C(=O)NC(CC)C(=O)O)cc2C1
InChIInChI=1S/C15H21NO3S/c1-3-9-5-6-12-10(7-9)8-13(20-12)14(17)16-11(4-2)15(18)19/h8-9,11H,3-7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeySHCKLQAUNDLNLZ-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.86
Rot. Bonds5

About 2-[(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]butanoic acid

2-[(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]butanoic acid (PubChem CID 43387363) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 2-[(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name2-[(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]butanoic acid
PubChem CID43387363
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name2-[(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]butanoic acid
SMILESCCC1CCc2sc(C(=O)NC(CC)C(=O)O)cc2C1
InChIInChI=1S/C15H21NO3S/c1-3-9-5-6-12-10(7-9)8-13(20-12)14(17)16-11(4-2)15(18)19/h8-9,11H,3-7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeySHCKLQAUNDLNLZ-UHFFFAOYSA-N
XLogP2.86
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]butanoic acid with MolForge

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Related Compounds

(5S)-N-benzhydryl-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7930963
N-ethoxy-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60700456
4-[(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-3-methylbutanoic acid
CID 81062838
[1-[2-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea
CID 42910370
4-methyl-2-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]pentanoic acid
CID 43091773
5-ethyl-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60630751
5-ethyl-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 42906010
5-ethyl-N-(2-ethyl-2-hydroxybutyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 65112473
5-ethyl-N-[(1S,2S)-2-hydroxycyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 104957341
5-ethyl-N-(4-hydroxy-2-methylbutyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 66107304
N-(2,3-dihydroxy-2-methylpropyl)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 66168516
(2R)-4-methylsulfanyl-2-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]butanoic acid
CID 104906531

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]butanoic acid?
The IUPAC name of 2-[(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]butanoic acid (CID 43387363) is 2-[(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]butanoic acid.
What is the SMILES notation for 2-[(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]butanoic acid?
The canonical SMILES for 2-[(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]butanoic acid is CCC1CCc2sc(C(=O)NC(CC)C(=O)O)cc2C1.
What is the InChIKey of 2-[(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]butanoic acid?
The InChIKey is SHCKLQAUNDLNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-3-9-5-6-12-10(7-9)8-13(20-12)14(17)16-11(4-2)15(18)19/h8-9,11H,3-7H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-[(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]butanoic acid?
2-[(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]butanoic acid has a molecular weight of 295.40 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]butanoic acid is sourced from PubChem (CID 43387363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).