6-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-4-methylhexanoic acid

C16H21NO3S — CID 79212244

IUPAC6-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-4-methylhexanoic acid
SMILESCC(CCNC(=O)C1CSc2ccccc21)CCC(=O)O
InChIInChI=1S/C16H21NO3S/c1-11(6-7-15(18)19)8-9-17-16(20)13-10-21-14-5-3-2-4-12(13)14/h2-5,11,13H,6-10H2,1H3,(H,17,20)(H,18,19)
InChIKeyPLDAWUNHNOSIEH-UHFFFAOYSA-N
MW307.41 g/mol
LogP2.88
Rot. Bonds7

About 6-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-4-methylhexanoic acid

6-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-4-methylhexanoic acid (PubChem CID 79212244) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is 6-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-4-methylhexanoic acid.

Molecular Properties

Compound Name6-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-4-methylhexanoic acid
PubChem CID79212244
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name6-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-4-methylhexanoic acid
SMILESCC(CCNC(=O)C1CSc2ccccc21)CCC(=O)O
InChIInChI=1S/C16H21NO3S/c1-11(6-7-15(18)19)8-9-17-16(20)13-10-21-14-5-3-2-4-12(13)14/h2-5,11,13H,6-10H2,1H3,(H,17,20)(H,18,19)
InChIKeyPLDAWUNHNOSIEH-UHFFFAOYSA-N
XLogP2.88
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-4-methylhexanoic acid?
The IUPAC name of 6-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-4-methylhexanoic acid (CID 79212244) is 6-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-4-methylhexanoic acid.
What is the SMILES notation for 6-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-4-methylhexanoic acid?
The canonical SMILES for 6-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-4-methylhexanoic acid is CC(CCNC(=O)C1CSc2ccccc21)CCC(=O)O.
What is the InChIKey of 6-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-4-methylhexanoic acid?
The InChIKey is PLDAWUNHNOSIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-11(6-7-15(18)19)8-9-17-16(20)13-10-21-14-5-3-2-4-12(13)14/h2-5,11,13H,6-10H2,1H3,(H,17,20)(H,18,19).
What are the key properties of 6-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-4-methylhexanoic acid?
6-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-4-methylhexanoic acid has a molecular weight of 307.41 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-4-methylhexanoic acid is sourced from PubChem (CID 79212244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).