N-[3-(2-pyridin-2-ylethynyl)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide

C22H16N2OS — CID 134053142

IUPACN-[3-(2-pyridin-2-ylethynyl)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1cccc(C#Cc2ccccn2)c1)C1Cc2ccccc2S1
InChIInChI=1S/C22H16N2OS/c25-22(21-15-17-7-1-2-10-20(17)26-21)24-19-9-5-6-16(14-19)11-12-18-8-3-4-13-23-18/h1-10,13-14,21H,15H2,(H,24,25)
InChIKeyKNKIZWKUXCDNTD-UHFFFAOYSA-N
MW356.45 g/mol
LogP4.14
Rot. Bonds2

About N-[3-(2-pyridin-2-ylethynyl)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide

N-[3-(2-pyridin-2-ylethynyl)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide (PubChem CID 134053142) has the molecular formula C22H16N2OS and a molecular weight of 356.45 g/mol. Its IUPAC name is N-[3-(2-pyridin-2-ylethynyl)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(2-pyridin-2-ylethynyl)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
PubChem CID134053142
Molecular FormulaC22H16N2OS
Molecular Weight356.45 g/mol
Exact Mass356.10
IUPAC NameN-[3-(2-pyridin-2-ylethynyl)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1cccc(C#Cc2ccccn2)c1)C1Cc2ccccc2S1
InChIInChI=1S/C22H16N2OS/c25-22(21-15-17-7-1-2-10-20(17)26-21)24-19-9-5-6-16(14-19)11-12-18-8-3-4-13-23-18/h1-10,13-14,21H,15H2,(H,24,25)
InChIKeyKNKIZWKUXCDNTD-UHFFFAOYSA-N
XLogP4.14
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-(2-pyridin-2-ylethynyl)phenyl]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 46554358
1-butylsulfonyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]piperidine-4-carboxamide
CID 55775539
(2S)-N-[3-(dimethylsulfamoyl)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 26002873
N-[3-(2-anilino-2-oxoethoxy)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 55901197
2-(2,3-dihydro-1H-inden-5-yl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide
CID 55539689
N-(4-acetamidophenyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 51309078
2-(3-oxo-1,4-benzothiazin-4-yl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide
CID 134053094
4-fluoro-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 18225707
N-(4-chloro-3-hydroxyphenyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 79217245
1-(3,5-dimethoxybenzoyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]piperidine-4-carboxamide
CID 55718668
N-[4-(2-methylpropanoylamino)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 51313014
(3S,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-[3-(2-pyridin-2-ylethynyl)phenyl]thiomorpholine-3-carboxamide
CID 95568926

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-pyridin-2-ylethynyl)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[3-(2-pyridin-2-ylethynyl)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide (CID 134053142) is N-[3-(2-pyridin-2-ylethynyl)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[3-(2-pyridin-2-ylethynyl)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[3-(2-pyridin-2-ylethynyl)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide is O=C(Nc1cccc(C#Cc2ccccn2)c1)C1Cc2ccccc2S1.
What is the InChIKey of N-[3-(2-pyridin-2-ylethynyl)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
The InChIKey is KNKIZWKUXCDNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2OS/c25-22(21-15-17-7-1-2-10-20(17)26-21)24-19-9-5-6-16(14-19)11-12-18-8-3-4-13-23-18/h1-10,13-14,21H,15H2,(H,24,25).
What are the key properties of N-[3-(2-pyridin-2-ylethynyl)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
N-[3-(2-pyridin-2-ylethynyl)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide has a molecular weight of 356.45 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-pyridin-2-ylethynyl)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 134053142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).