2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-methylpentanoic acid

C15H19NO3S — CID 43171234

IUPAC2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C1Cc2ccccc2S1)C(=O)O
InChIInChI=1S/C15H19NO3S/c1-3-9(2)13(15(18)19)16-14(17)12-8-10-6-4-5-7-11(10)20-12/h4-7,9,12-13H,3,8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyLLTIAFXRSUPERI-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.32
Rot. Bonds5

About 2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-methylpentanoic acid

2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-methylpentanoic acid (PubChem CID 43171234) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-methylpentanoic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-methylpentanoic acid
PubChem CID43171234
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C1Cc2ccccc2S1)C(=O)O
InChIInChI=1S/C15H19NO3S/c1-3-9(2)13(15(18)19)16-14(17)12-8-10-6-4-5-7-11(10)20-12/h4-7,9,12-13H,3,8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyLLTIAFXRSUPERI-UHFFFAOYSA-N
XLogP2.32
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-methylbutanoic acid
CID 43354086
2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-hydroxybutanoic acid
CID 43170318
methyl 2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)propanoate
CID 60712541
1-(2,3-dihydro-1-benzothiophen-2-yl)-2-methylbutan-1-one
CID 130171276
(2S)-2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-3-methylpentanoic acid
CID 66396477
N-(3-methyl-1-phenylbutyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 18138361
2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-4-hydroxybutanoic acid
CID 61243493
(2R,3S)-2-[[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-methylpentanoic acid
CID 124838129
N-(1-amino-1-sulfanylidenepentan-3-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 79215741
N-propyl-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 42931099
N-(1-bromo-3-methoxypropan-2-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 114155388
N-[2-methyl-1-(4-propylphenyl)propyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 18272245

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-methylpentanoic acid?
The IUPAC name of 2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-methylpentanoic acid (CID 43171234) is 2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-methylpentanoic acid.
What is the SMILES notation for 2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-methylpentanoic acid?
The canonical SMILES for 2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-methylpentanoic acid is CCC(C)C(NC(=O)C1Cc2ccccc2S1)C(=O)O.
What is the InChIKey of 2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-methylpentanoic acid?
The InChIKey is LLTIAFXRSUPERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-3-9(2)13(15(18)19)16-14(17)12-8-10-6-4-5-7-11(10)20-12/h4-7,9,12-13H,3,8H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-methylpentanoic acid?
2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-methylpentanoic acid has a molecular weight of 293.39 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-methylpentanoic acid is sourced from PubChem (CID 43171234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).