2-methylsulfanyl-N-(4-pyridin-3-yloxybut-2-ynyl)benzamide

C17H16N2O2S — CID 90578973

IUPAC2-methylsulfanyl-N-(4-pyridin-3-yloxybut-2-ynyl)benzamide
SMILESCSc1ccccc1C(=O)NCC#CCOc1cccnc1
InChIInChI=1S/C17H16N2O2S/c1-22-16-9-3-2-8-15(16)17(20)19-11-4-5-12-21-14-7-6-10-18-13-14/h2-3,6-10,13H,11-12H2,1H3,(H,19,20)
InChIKeyQNTAFBSIWSYXOS-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.62
Rot. Bonds5

About 2-methylsulfanyl-N-(4-pyridin-3-yloxybut-2-ynyl)benzamide

2-methylsulfanyl-N-(4-pyridin-3-yloxybut-2-ynyl)benzamide (PubChem CID 90578973) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is 2-methylsulfanyl-N-(4-pyridin-3-yloxybut-2-ynyl)benzamide.

Molecular Properties

Compound Name2-methylsulfanyl-N-(4-pyridin-3-yloxybut-2-ynyl)benzamide
PubChem CID90578973
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name2-methylsulfanyl-N-(4-pyridin-3-yloxybut-2-ynyl)benzamide
SMILESCSc1ccccc1C(=O)NCC#CCOc1cccnc1
InChIInChI=1S/C17H16N2O2S/c1-22-16-9-3-2-8-15(16)17(20)19-11-4-5-12-21-14-7-6-10-18-13-14/h2-3,6-10,13H,11-12H2,1H3,(H,19,20)
InChIKeyQNTAFBSIWSYXOS-UHFFFAOYSA-N
XLogP2.62
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(2-methylsulfanylbenzoyl)amino]but-2-ynoxy]benzamide
CID 90580532
N-(4-pyridin-3-yloxybut-2-ynyl)-1,2-oxazole-5-carboxamide
CID 90578764
2-phenoxy-N-(4-pyridin-3-yloxybut-2-ynyl)propanamide
CID 90578916
4-cyano-N-(4-pyridin-3-yloxybut-2-ynyl)benzamide
CID 90579015
2-methyl-N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]benzamide
CID 90579264
3-chloro-N-(4-pyridin-3-yloxybut-2-ynyl)benzamide
CID 90578880
N-(4-pyridin-3-yloxybut-2-ynyl)-4-(trifluoromethoxy)benzamide
CID 90579041
2-ethoxy-N-(4-pyridin-3-yloxybut-2-ynyl)naphthalene-1-carboxamide
CID 90578907
2-methylsulfanyl-N-(2-phenoxyethyl)benzamide
CID 26903219
N-[3-(2-fluorophenyl)prop-2-ynyl]-2-methylsulfanylbenzamide
CID 90547949
N-(4-pyridin-3-yloxybut-2-ynyl)-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 90579027
N-(2-methoxyethyl)-2-methylsulfanylbenzamide
CID 5090487

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-(4-pyridin-3-yloxybut-2-ynyl)benzamide?
The IUPAC name of 2-methylsulfanyl-N-(4-pyridin-3-yloxybut-2-ynyl)benzamide (CID 90578973) is 2-methylsulfanyl-N-(4-pyridin-3-yloxybut-2-ynyl)benzamide.
What is the SMILES notation for 2-methylsulfanyl-N-(4-pyridin-3-yloxybut-2-ynyl)benzamide?
The canonical SMILES for 2-methylsulfanyl-N-(4-pyridin-3-yloxybut-2-ynyl)benzamide is CSc1ccccc1C(=O)NCC#CCOc1cccnc1.
What is the InChIKey of 2-methylsulfanyl-N-(4-pyridin-3-yloxybut-2-ynyl)benzamide?
The InChIKey is QNTAFBSIWSYXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-22-16-9-3-2-8-15(16)17(20)19-11-4-5-12-21-14-7-6-10-18-13-14/h2-3,6-10,13H,11-12H2,1H3,(H,19,20).
What are the key properties of 2-methylsulfanyl-N-(4-pyridin-3-yloxybut-2-ynyl)benzamide?
2-methylsulfanyl-N-(4-pyridin-3-yloxybut-2-ynyl)benzamide has a molecular weight of 312.39 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-(4-pyridin-3-yloxybut-2-ynyl)benzamide is sourced from PubChem (CID 90578973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).