N-(3-ethynylphenyl)-2-methylsulfanylbenzamide

C16H13NOS — CID 24676261

IUPACN-(3-ethynylphenyl)-2-methylsulfanylbenzamide
SMILESC#Cc1cccc(NC(=O)c2ccccc2SC)c1
InChIInChI=1S/C16H13NOS/c1-3-12-7-6-8-13(11-12)17-16(18)14-9-4-5-10-15(14)19-2/h1,4-11H,2H3,(H,17,18)
InChIKeyXJSXAXPBQKMNDT-UHFFFAOYSA-N
MW267.35 g/mol
LogP3.64
Rot. Bonds3

About N-(3-ethynylphenyl)-2-methylsulfanylbenzamide

N-(3-ethynylphenyl)-2-methylsulfanylbenzamide (PubChem CID 24676261) has the molecular formula C16H13NOS and a molecular weight of 267.35 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-2-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-2-methylsulfanylbenzamide
PubChem CID24676261
Molecular FormulaC16H13NOS
Molecular Weight267.35 g/mol
Exact Mass267.07
IUPAC NameN-(3-ethynylphenyl)-2-methylsulfanylbenzamide
SMILESC#Cc1cccc(NC(=O)c2ccccc2SC)c1
InChIInChI=1S/C16H13NOS/c1-3-12-7-6-8-13(11-12)17-16(18)14-9-4-5-10-15(14)19-2/h1,4-11H,2H3,(H,17,18)
InChIKeyXJSXAXPBQKMNDT-UHFFFAOYSA-N
XLogP3.64
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-[(3-ethynylphenyl)carbamoyl]phenyl]sulfanylpropanoate
CID 60531523
N-(3-ethynylphenyl)-2-iodobenzamide
CID 24676235
N-(3-ethynylphenyl)-2,3-dihydroxybenzamide
CID 114343731
N-(3-ethylphenyl)-2-methylsulfanylbenzamide
CID 2591348
methyl 3-[(2-methylsulfanylbenzoyl)amino]benzoate
CID 2676410
2-benzamido-N-(3-ethynylphenyl)benzamide
CID 43050120
1-N,3-N,5-N-tris(3-ethynylphenyl)benzene-1,3,5-tricarboxamide
CID 155264054
2-methylsulfanyl-N-[4-[4-[(2-methylsulfanylbenzoyl)amino]phenyl]phenyl]benzamide
CID 43980757
N-(3-ethynylphenyl)-5-fluoro-2-hydroxybenzamide
CID 79532349
N-[3-(dimethylsulfamoyl)phenyl]-2-methylsulfanylbenzamide
CID 17457217
N-(3-bromo-4-methylphenyl)-2-methylsulfanylbenzamide
CID 112725117
4,6-bis[(3-ethynylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid;4,6-bis[(4-ethynylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid;2,5-bis[(3-ethynylphenyl)carbamoyl]terephthalic acid;2,5-bis[(4-ethynylphenyl)carbamoyl]terephthalic acid;4-[(3-ethynylphenyl)carbamoyl]-6-[(4-ethynylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid;2-[(3-ethynylphenyl)carbamoyl]-5-[(4-ethynylphenyl)carbamoyl]terephthalic acid
CID 158130623

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-2-methylsulfanylbenzamide?
The IUPAC name of N-(3-ethynylphenyl)-2-methylsulfanylbenzamide (CID 24676261) is N-(3-ethynylphenyl)-2-methylsulfanylbenzamide.
What is the SMILES notation for N-(3-ethynylphenyl)-2-methylsulfanylbenzamide?
The canonical SMILES for N-(3-ethynylphenyl)-2-methylsulfanylbenzamide is C#Cc1cccc(NC(=O)c2ccccc2SC)c1.
What is the InChIKey of N-(3-ethynylphenyl)-2-methylsulfanylbenzamide?
The InChIKey is XJSXAXPBQKMNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NOS/c1-3-12-7-6-8-13(11-12)17-16(18)14-9-4-5-10-15(14)19-2/h1,4-11H,2H3,(H,17,18).
What are the key properties of N-(3-ethynylphenyl)-2-methylsulfanylbenzamide?
N-(3-ethynylphenyl)-2-methylsulfanylbenzamide has a molecular weight of 267.35 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-2-methylsulfanylbenzamide is sourced from PubChem (CID 24676261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).