N-[[4-(butanoylamino)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C20H24N2O2S — CID 55781734

IUPACN-[[4-(butanoylamino)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCCC(=O)Nc1ccc(CNC(=O)c2csc3c2CCCC3)cc1
InChIInChI=1S/C20H24N2O2S/c1-2-5-19(23)22-15-10-8-14(9-11-15)12-21-20(24)17-13-25-18-7-4-3-6-16(17)18/h8-11,13H,2-7,12H2,1H3,(H,21,24)(H,22,23)
InChIKeyHDLLIUJZRNZJAC-UHFFFAOYSA-N
MW356.49 g/mol
LogP4.30
Rot. Bonds6

About N-[[4-(butanoylamino)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-[[4-(butanoylamino)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 55781734) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is N-[[4-(butanoylamino)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(butanoylamino)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID55781734
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC NameN-[[4-(butanoylamino)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCCC(=O)Nc1ccc(CNC(=O)c2csc3c2CCCC3)cc1
InChIInChI=1S/C20H24N2O2S/c1-2-5-19(23)22-15-10-8-14(9-11-15)12-21-20(24)17-13-25-18-7-4-3-6-16(17)18/h8-11,13H,2-7,12H2,1H3,(H,21,24)(H,22,23)
InChIKeyHDLLIUJZRNZJAC-UHFFFAOYSA-N
XLogP4.30
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-(butanoylamino)phenyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 87001399
N-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 131914496
4-bromo-N-[[4-(butanoylamino)phenyl]methyl]-2-methylbenzamide
CID 55849221
ethyl 4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)benzoate
CID 769095
N-(4-carbamoylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17015665
N-[[4-(butanoylamino)phenyl]methyl]-4-methylsulfanylbenzamide
CID 78887137
N-[[4-(butanoylamino)phenyl]methyl]-2-oxo-1H-pyridine-3-carboxamide
CID 60516002
N-[4-[(3-aminopropanoylamino)methyl]phenyl]butanamide
CID 119289487
N-[[4-(butanoylamino)phenyl]methyl]-4-(thiomorpholin-4-ylmethyl)benzamide
CID 166181272
5-bromo-N-[[4-(butanoylamino)phenyl]methyl]furan-2-carboxamide
CID 55781738
N-(3-propylsulfanylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 20881787
N-(4-sulfamoylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2146376

Frequently Asked Questions

What is the IUPAC name of N-[[4-(butanoylamino)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[[4-(butanoylamino)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 55781734) is N-[[4-(butanoylamino)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[[4-(butanoylamino)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[[4-(butanoylamino)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCCC(=O)Nc1ccc(CNC(=O)c2csc3c2CCCC3)cc1.
What is the InChIKey of N-[[4-(butanoylamino)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is HDLLIUJZRNZJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2S/c1-2-5-19(23)22-15-10-8-14(9-11-15)12-21-20(24)17-13-25-18-7-4-3-6-16(17)18/h8-11,13H,2-7,12H2,1H3,(H,21,24)(H,22,23).
What are the key properties of N-[[4-(butanoylamino)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-[[4-(butanoylamino)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 356.49 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(butanoylamino)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 55781734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).