N-[2-[3-(pyridin-4-ylmethylamino)phenyl]phenyl]-1-benzothiophene-2-carboxamide

C27H21N3OS — CID 142723974

IUPACN-[2-[3-(pyridin-4-ylmethylamino)phenyl]phenyl]-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccccc1-c1cccc(NCc2ccncc2)c1)c1cc2ccccc2s1
InChIInChI=1S/C27H21N3OS/c31-27(26-17-21-6-1-4-11-25(21)32-26)30-24-10-3-2-9-23(24)20-7-5-8-22(16-20)29-18-19-12-14-28-15-13-19/h1-17,29H,18H2,(H,30,31)
InChIKeyIPIOMOAWPFULLO-UHFFFAOYSA-N
MW435.55 g/mol
LogP6.83
Rot. Bonds6

About N-[2-[3-(pyridin-4-ylmethylamino)phenyl]phenyl]-1-benzothiophene-2-carboxamide

N-[2-[3-(pyridin-4-ylmethylamino)phenyl]phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 142723974) has the molecular formula C27H21N3OS and a molecular weight of 435.55 g/mol. Its IUPAC name is N-[2-[3-(pyridin-4-ylmethylamino)phenyl]phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[3-(pyridin-4-ylmethylamino)phenyl]phenyl]-1-benzothiophene-2-carboxamide
PubChem CID142723974
Molecular FormulaC27H21N3OS
Molecular Weight435.55 g/mol
Exact Mass435.14
IUPAC NameN-[2-[3-(pyridin-4-ylmethylamino)phenyl]phenyl]-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccccc1-c1cccc(NCc2ccncc2)c1)c1cc2ccccc2s1
InChIInChI=1S/C27H21N3OS/c31-27(26-17-21-6-1-4-11-25(21)32-26)30-24-10-3-2-9-23(24)20-7-5-8-22(16-20)29-18-19-12-14-28-15-13-19/h1-17,29H,18H2,(H,30,31)
InChIKeyIPIOMOAWPFULLO-UHFFFAOYSA-N
XLogP6.83
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.55
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-naphthalen-2-ylphenyl)-1-benzothiophene-2-carboxamide
CID 142723952
2-[3-(pyridin-4-ylmethylamino)phenyl]phenol
CID 142075907
N-[(4-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 70919647
N-(2-hydroxyphenyl)-1-benzothiophene-2-carboxamide
CID 51250610
N-[2-(chloromethyl)phenyl]-1-benzothiophene-2-carboxamide
CID 114298249
N-[3-(4-phenylmethoxyphenyl)phenyl]-1-benzothiophene-2-carboxamide
CID 142723863
N-[1-(2-pyridin-4-ylethyl)pyrazol-3-yl]-1-benzothiophene-2-carboxamide
CID 47091413
N-(4-fluoro-2-phenylphenyl)-1-benzothiophene-2-carboxamide
CID 142723853
N-[2-[3-(quinolin-4-ylmethylamino)phenyl]phenyl]quinoline-4-carboxamide
CID 142723917
8-(1-benzothiophene-2-carbonylamino)quinoline-2-carboxylic acid
CID 131974287
N-[2-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-1-benzothiophene-2-carboxamide
CID 166437983
1-[3-(pyridin-4-ylmethylamino)phenyl]cyclopropane-1-carboxylic acid
CID 167807720

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(pyridin-4-ylmethylamino)phenyl]phenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-[3-(pyridin-4-ylmethylamino)phenyl]phenyl]-1-benzothiophene-2-carboxamide (CID 142723974) is N-[2-[3-(pyridin-4-ylmethylamino)phenyl]phenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-[3-(pyridin-4-ylmethylamino)phenyl]phenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-[3-(pyridin-4-ylmethylamino)phenyl]phenyl]-1-benzothiophene-2-carboxamide is O=C(Nc1ccccc1-c1cccc(NCc2ccncc2)c1)c1cc2ccccc2s1.
What is the InChIKey of N-[2-[3-(pyridin-4-ylmethylamino)phenyl]phenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is IPIOMOAWPFULLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3OS/c31-27(26-17-21-6-1-4-11-25(21)32-26)30-24-10-3-2-9-23(24)20-7-5-8-22(16-20)29-18-19-12-14-28-15-13-19/h1-17,29H,18H2,(H,30,31).
What are the key properties of N-[2-[3-(pyridin-4-ylmethylamino)phenyl]phenyl]-1-benzothiophene-2-carboxamide?
N-[2-[3-(pyridin-4-ylmethylamino)phenyl]phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 435.55 g/mol, XLogP of 6.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(pyridin-4-ylmethylamino)phenyl]phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 142723974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).