N-[(4-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide

C21H16N2OS — CID 70919647

IUPACN-[(4-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NCc1ccc(-c2ccncc2)cc1)c1cc2ccccc2s1
InChIInChI=1S/C21H16N2OS/c24-21(20-13-18-3-1-2-4-19(18)25-20)23-14-15-5-7-16(8-6-15)17-9-11-22-12-10-17/h1-13H,14H2,(H,23,24)
InChIKeyGAAMTOHHMXBRTC-UHFFFAOYSA-N
MW344.44 g/mol
LogP4.89
Rot. Bonds4

About N-[(4-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide

N-[(4-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 70919647) has the molecular formula C21H16N2OS and a molecular weight of 344.44 g/mol. Its IUPAC name is N-[(4-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(4-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
PubChem CID70919647
Molecular FormulaC21H16N2OS
Molecular Weight344.44 g/mol
Exact Mass344.10
IUPAC NameN-[(4-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NCc1ccc(-c2ccncc2)cc1)c1cc2ccccc2s1
InChIInChI=1S/C21H16N2OS/c24-21(20-13-18-3-1-2-4-19(18)25-20)23-14-15-5-7-16(8-6-15)17-9-11-22-12-10-17/h1-13H,14H2,(H,23,24)
InChIKeyGAAMTOHHMXBRTC-UHFFFAOYSA-N
XLogP4.89
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-hydroxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 115577883
4-[(1-benzothiophene-2-carbonylamino)methyl]benzoic acid
CID 45302589
N-[[3-(hydroxymethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 63311495
N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 41311876
N-[[3-(chloromethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 114302345
N-(1,3-benzodioxol-5-ylmethyl)-1-benzothiophene-2-carboxamide
CID 2810328
N-[(2-ethoxy-4-pyridinyl)methyl]-1-benzothiophene-2-carboxamide
CID 52606280
N-[4-[(1-benzothiophene-2-carbonylamino)methyl]phenyl]furan-2-carboxamide
CID 51327730
N-[(3,4,5-trimethoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 26445074
N-[[6-(2-methylpyrazol-3-yl)-3-pyridinyl]methyl]-1-benzothiophene-2-carboxamide
CID 122162683
N-[(2-fluorophenyl)methyl]-1-benzothiophene-2-carboxamide
CID 47008465
5-fluoro-N-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 27259768

Frequently Asked Questions

What is the IUPAC name of N-[(4-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(4-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide (CID 70919647) is N-[(4-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(4-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(4-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide is O=C(NCc1ccc(-c2ccncc2)cc1)c1cc2ccccc2s1.
What is the InChIKey of N-[(4-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is GAAMTOHHMXBRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2OS/c24-21(20-13-18-3-1-2-4-19(18)25-20)23-14-15-5-7-16(8-6-15)17-9-11-22-12-10-17/h1-13H,14H2,(H,23,24).
What are the key properties of N-[(4-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
N-[(4-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 344.44 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 70919647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).