N-[4-(2-methylpropanoylamino)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide

C19H20N2O2S — CID 51313014

IUPACN-[4-(2-methylpropanoylamino)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESCC(C)C(=O)Nc1ccc(NC(=O)C2Cc3ccccc3S2)cc1
InChIInChI=1S/C19H20N2O2S/c1-12(2)18(22)20-14-7-9-15(10-8-14)21-19(23)17-11-13-5-3-4-6-16(13)24-17/h3-10,12,17H,11H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyXOHIXSLYVDKXCE-UHFFFAOYSA-N
MW340.45 g/mol
LogP3.94
Rot. Bonds4

About N-[4-(2-methylpropanoylamino)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide

N-[4-(2-methylpropanoylamino)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide (PubChem CID 51313014) has the molecular formula C19H20N2O2S and a molecular weight of 340.45 g/mol. Its IUPAC name is N-[4-(2-methylpropanoylamino)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(2-methylpropanoylamino)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
PubChem CID51313014
Molecular FormulaC19H20N2O2S
Molecular Weight340.45 g/mol
Exact Mass340.12
IUPAC NameN-[4-(2-methylpropanoylamino)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESCC(C)C(=O)Nc1ccc(NC(=O)C2Cc3ccccc3S2)cc1
InChIInChI=1S/C19H20N2O2S/c1-12(2)18(22)20-14-7-9-15(10-8-14)21-19(23)17-11-13-5-3-4-6-16(13)24-17/h3-10,12,17H,11H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyXOHIXSLYVDKXCE-UHFFFAOYSA-N
XLogP3.94
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-acetamidophenyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 51309078
3-[4-(2,3-dihydro-1-benzothiophene-2-carbonylamino)phenyl]-2-methylpropanoic acid
CID 120541446
N-[4-(chloromethyl)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 114299762
N-(4-pyrrolidin-1-ylsulfonylphenyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 24592593
(2R)-N-(2-hydroxyphenyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 51489865
N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 42931163
(2S)-6-methyl-N-phenyl-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 25399675
[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2,3-dihydro-1-benzothiophene-2-carboxylate
CID 55487733
N-(2-aminopropyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 79217051
methyl 2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)propanoate
CID 60712541
2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-methylbutanoic acid
CID 43354086
N-(4-hydroxy-2-methylphenyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 79001432

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methylpropanoylamino)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[4-(2-methylpropanoylamino)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide (CID 51313014) is N-[4-(2-methylpropanoylamino)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[4-(2-methylpropanoylamino)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[4-(2-methylpropanoylamino)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide is CC(C)C(=O)Nc1ccc(NC(=O)C2Cc3ccccc3S2)cc1.
What is the InChIKey of N-[4-(2-methylpropanoylamino)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
The InChIKey is XOHIXSLYVDKXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2S/c1-12(2)18(22)20-14-7-9-15(10-8-14)21-19(23)17-11-13-5-3-4-6-16(13)24-17/h3-10,12,17H,11H2,1-2H3,(H,20,22)(H,21,23).
What are the key properties of N-[4-(2-methylpropanoylamino)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
N-[4-(2-methylpropanoylamino)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide has a molecular weight of 340.45 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-methylpropanoylamino)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 51313014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).