2-methyl-5-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonylamino)pentanoic acid

C15H21NO3S — CID 104681695

IUPAC2-methyl-5-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonylamino)pentanoic acid
SMILESCC(CCCNC(=O)C1CCCc2sccc21)C(=O)O
InChIInChI=1S/C15H21NO3S/c1-10(15(18)19)4-3-8-16-14(17)12-5-2-6-13-11(12)7-9-20-13/h7,9-10,12H,2-6,8H2,1H3,(H,16,17)(H,18,19)
InChIKeyBUNQFROKQXQEJA-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.79
Rot. Bonds6

About 2-methyl-5-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonylamino)pentanoic acid

2-methyl-5-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonylamino)pentanoic acid (PubChem CID 104681695) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 2-methyl-5-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonylamino)pentanoic acid.

Molecular Properties

Compound Name2-methyl-5-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonylamino)pentanoic acid
PubChem CID104681695
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name2-methyl-5-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonylamino)pentanoic acid
SMILESCC(CCCNC(=O)C1CCCc2sccc21)C(=O)O
InChIInChI=1S/C15H21NO3S/c1-10(15(18)19)4-3-8-16-14(17)12-5-2-6-13-11(12)7-9-20-13/h7,9-10,12H,2-6,8H2,1H3,(H,16,17)(H,18,19)
InChIKeyBUNQFROKQXQEJA-UHFFFAOYSA-N
XLogP2.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-4-hydroxy-2-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonylamino)butanoic acid
CID 107821949
(2R)-4-methylsulfanyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonylamino)butanoic acid
CID 104906083
N-(4-chlorobutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 83178226
N-(1-hydroxy-4-methylpentan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 103820504
N-[(2R)-1-aminopropan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 104877059
N-(1-bromo-4-methylpentan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 114311694
N-(2-amino-2-ethylbutyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 115305837
N-(4-chloro-2,2-dimethylbutyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 106143031
4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid
CID 62841259
N-[(2-chlorocyclopentyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 114303134
N-(1-bromo-2-methylpropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 114308036
2-methyl-5-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)pentanoic acid
CID 104682041

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonylamino)pentanoic acid?
The IUPAC name of 2-methyl-5-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonylamino)pentanoic acid (CID 104681695) is 2-methyl-5-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonylamino)pentanoic acid.
What is the SMILES notation for 2-methyl-5-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonylamino)pentanoic acid?
The canonical SMILES for 2-methyl-5-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonylamino)pentanoic acid is CC(CCCNC(=O)C1CCCc2sccc21)C(=O)O.
What is the InChIKey of 2-methyl-5-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonylamino)pentanoic acid?
The InChIKey is BUNQFROKQXQEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-10(15(18)19)4-3-8-16-14(17)12-5-2-6-13-11(12)7-9-20-13/h7,9-10,12H,2-6,8H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-methyl-5-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonylamino)pentanoic acid?
2-methyl-5-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonylamino)pentanoic acid has a molecular weight of 295.40 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonylamino)pentanoic acid is sourced from PubChem (CID 104681695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).