3-chloro-N-[3-(1-phenylethylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide

C24H19ClN2O2S — CID 43877739

IUPAC3-chloro-N-[3-(1-phenylethylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
SMILESCC(NC(=O)c1cccc(NC(=O)c2sc3ccccc3c2Cl)c1)c1ccccc1
InChIInChI=1S/C24H19ClN2O2S/c1-15(16-8-3-2-4-9-16)26-23(28)17-10-7-11-18(14-17)27-24(29)22-21(25)19-12-5-6-13-20(19)30-22/h2-15H,1H3,(H,26,28)(H,27,29)
InChIKeyHFKJUWVSJKJIJA-UHFFFAOYSA-N
MW434.95 g/mol
LogP6.30
Rot. Bonds5

About 3-chloro-N-[3-(1-phenylethylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[3-(1-phenylethylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 43877739) has the molecular formula C24H19ClN2O2S and a molecular weight of 434.95 g/mol. Its IUPAC name is 3-chloro-N-[3-(1-phenylethylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[3-(1-phenylethylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
PubChem CID43877739
Molecular FormulaC24H19ClN2O2S
Molecular Weight434.95 g/mol
Exact Mass434.09
IUPAC Name3-chloro-N-[3-(1-phenylethylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
SMILESCC(NC(=O)c1cccc(NC(=O)c2sc3ccccc3c2Cl)c1)c1ccccc1
InChIInChI=1S/C24H19ClN2O2S/c1-15(16-8-3-2-4-9-16)26-23(28)17-10-7-11-18(14-17)27-24(29)22-21(25)19-12-5-6-13-20(19)30-22/h2-15H,1H3,(H,26,28)(H,27,29)
InChIKeyHFKJUWVSJKJIJA-UHFFFAOYSA-N
XLogP6.30
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.95
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-acetylphenyl)-3-chloro-1-benzothiophene-2-carboxamide
CID 681064
N-(3-bromophenyl)-3-chloro-1-benzothiophene-2-carboxamide
CID 607008
3-[(2,2-diphenylacetyl)amino]-N-(1-phenylethyl)benzamide
CID 43877741
3-chloro-N-(3-methylphenyl)-1-benzothiophene-2-carboxamide
CID 607033
3-chloro-N-(3-hydroxyphenyl)-1-benzothiophene-2-carboxamide
CID 78796805
N-(1-phenylethyl)-3-(propanoylamino)benzamide
CID 17309569
2-iodo-N-[3-(1-phenylethylcarbamoyl)phenyl]benzamide
CID 43877730
N-(3-benzamido-4-methylphenyl)-3-chloro-1-benzothiophene-2-carboxamide
CID 1348159
3-[[2-(4-chlorophenyl)acetyl]amino]-N-(1-phenylethyl)benzamide
CID 43877795
3-[(2-bromoacetyl)amino]-N-[(1S)-1-phenylethyl]benzamide
CID 93083294
3-chloro-N-[[3-(1-phenylethoxy)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 21041728
N,N'-bis[3-(1-phenylethylcarbamoyl)phenyl]nonanediamide
CID 43878143

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-(1-phenylethylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[3-(1-phenylethylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide (CID 43877739) is 3-chloro-N-[3-(1-phenylethylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[3-(1-phenylethylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[3-(1-phenylethylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide is CC(NC(=O)c1cccc(NC(=O)c2sc3ccccc3c2Cl)c1)c1ccccc1.
What is the InChIKey of 3-chloro-N-[3-(1-phenylethylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is HFKJUWVSJKJIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN2O2S/c1-15(16-8-3-2-4-9-16)26-23(28)17-10-7-11-18(14-17)27-24(29)22-21(25)19-12-5-6-13-20(19)30-22/h2-15H,1H3,(H,26,28)(H,27,29).
What are the key properties of 3-chloro-N-[3-(1-phenylethylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[3-(1-phenylethylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 434.95 g/mol, XLogP of 6.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-(1-phenylethylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 43877739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).