3-[4-(2,3-dihydro-1-benzothiophene-2-carbonylamino)phenyl]-2-methylpropanoic acid

C19H19NO3S — CID 120541446

IUPAC3-[4-(2,3-dihydro-1-benzothiophene-2-carbonylamino)phenyl]-2-methylpropanoic acid
SMILESCC(Cc1ccc(NC(=O)C2Cc3ccccc3S2)cc1)C(=O)O
InChIInChI=1S/C19H19NO3S/c1-12(19(22)23)10-13-6-8-15(9-7-13)20-18(21)17-11-14-4-2-3-5-16(14)24-17/h2-9,12,17H,10-11H2,1H3,(H,20,21)(H,22,23)
InChIKeyLDLSKELKICQRQT-UHFFFAOYSA-N
MW341.43 g/mol
LogP3.61
Rot. Bonds5

About 3-[4-(2,3-dihydro-1-benzothiophene-2-carbonylamino)phenyl]-2-methylpropanoic acid

3-[4-(2,3-dihydro-1-benzothiophene-2-carbonylamino)phenyl]-2-methylpropanoic acid (PubChem CID 120541446) has the molecular formula C19H19NO3S and a molecular weight of 341.43 g/mol. Its IUPAC name is 3-[4-(2,3-dihydro-1-benzothiophene-2-carbonylamino)phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-(2,3-dihydro-1-benzothiophene-2-carbonylamino)phenyl]-2-methylpropanoic acid
PubChem CID120541446
Molecular FormulaC19H19NO3S
Molecular Weight341.43 g/mol
Exact Mass341.11
IUPAC Name3-[4-(2,3-dihydro-1-benzothiophene-2-carbonylamino)phenyl]-2-methylpropanoic acid
SMILESCC(Cc1ccc(NC(=O)C2Cc3ccccc3S2)cc1)C(=O)O
InChIInChI=1S/C19H19NO3S/c1-12(19(22)23)10-13-6-8-15(9-7-13)20-18(21)17-11-14-4-2-3-5-16(14)24-17/h2-9,12,17H,10-11H2,1H3,(H,20,21)(H,22,23)
InChIKeyLDLSKELKICQRQT-UHFFFAOYSA-N
XLogP3.61
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(chloromethyl)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 114299762
N-[4-(2-methylpropanoylamino)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 51313014
N-(4-acetamidophenyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 51309078
N-[4-(cyanomethyl)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 112723316
3-[4-(1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carbonylamino)phenyl]-2-methylpropanoic acid
CID 154743467
2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-methylbutanoic acid
CID 43354086
2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-methylpentanoic acid
CID 43171234
2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-hydroxybutanoic acid
CID 43170318
N-(3-methyl-1-phenylbutyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 18138361
3-[4-[(2,2-dimethylcyclopropanecarbonyl)amino]phenyl]-2-methylpropanoic acid
CID 120541168
(2S)-6-methyl-N-phenyl-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 25399675
2-methyl-3-[4-[[1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]propanoic acid
CID 120540851

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3-dihydro-1-benzothiophene-2-carbonylamino)phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-(2,3-dihydro-1-benzothiophene-2-carbonylamino)phenyl]-2-methylpropanoic acid (CID 120541446) is 3-[4-(2,3-dihydro-1-benzothiophene-2-carbonylamino)phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-(2,3-dihydro-1-benzothiophene-2-carbonylamino)phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-(2,3-dihydro-1-benzothiophene-2-carbonylamino)phenyl]-2-methylpropanoic acid is CC(Cc1ccc(NC(=O)C2Cc3ccccc3S2)cc1)C(=O)O.
What is the InChIKey of 3-[4-(2,3-dihydro-1-benzothiophene-2-carbonylamino)phenyl]-2-methylpropanoic acid?
The InChIKey is LDLSKELKICQRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3S/c1-12(19(22)23)10-13-6-8-15(9-7-13)20-18(21)17-11-14-4-2-3-5-16(14)24-17/h2-9,12,17H,10-11H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 3-[4-(2,3-dihydro-1-benzothiophene-2-carbonylamino)phenyl]-2-methylpropanoic acid?
3-[4-(2,3-dihydro-1-benzothiophene-2-carbonylamino)phenyl]-2-methylpropanoic acid has a molecular weight of 341.43 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,3-dihydro-1-benzothiophene-2-carbonylamino)phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 120541446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).