4-phenylsulfanyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]butanamide

C23H20N2OS — CID 18272046

IUPAC4-phenylsulfanyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]butanamide
SMILESO=C(CCCSc1ccccc1)Nc1cccc(C#Cc2ccccn2)c1
InChIInChI=1S/C23H20N2OS/c26-23(13-7-17-27-22-11-2-1-3-12-22)25-21-10-6-8-19(18-21)14-15-20-9-4-5-16-24-20/h1-6,8-12,16,18H,7,13,17H2,(H,25,26)
InChIKeyDYGTZJIOJJUVPD-UHFFFAOYSA-N
MW372.49 g/mol
LogP4.99
Rot. Bonds6

About 4-phenylsulfanyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]butanamide

4-phenylsulfanyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]butanamide (PubChem CID 18272046) has the molecular formula C23H20N2OS and a molecular weight of 372.49 g/mol. Its IUPAC name is 4-phenylsulfanyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]butanamide.

Molecular Properties

Compound Name4-phenylsulfanyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]butanamide
PubChem CID18272046
Molecular FormulaC23H20N2OS
Molecular Weight372.49 g/mol
Exact Mass372.13
IUPAC Name4-phenylsulfanyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]butanamide
SMILESO=C(CCCSc1ccccc1)Nc1cccc(C#Cc2ccccn2)c1
InChIInChI=1S/C23H20N2OS/c26-23(13-7-17-27-22-11-2-1-3-12-22)25-21-10-6-8-19(18-21)14-15-20-9-4-5-16-24-20/h1-6,8-12,16,18H,7,13,17H2,(H,25,26)
InChIKeyDYGTZJIOJJUVPD-UHFFFAOYSA-N
XLogP4.99
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-phenoxy-N-[3-(2-pyridin-2-ylethynyl)phenyl]butanamide
CID 134053013
2-(3-methoxyphenyl)sulfanyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide
CID 78889053
N-(3-hydroxyphenyl)-4-phenylsulfanylbutanamide
CID 129189701
2-(2,3-dihydro-1H-inden-5-yl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide
CID 55539689
3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]propanamide
CID 55549916
2-(3-fluorophenyl)-N-[2-oxo-2-[3-(2-pyridin-2-ylethynyl)anilino]ethyl]acetamide
CID 55824933
3-(3-imidazol-1-ylpropanoylamino)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 55987614
N-[2-oxo-2-[3-(2-pyridin-2-ylethynyl)anilino]ethyl]furan-2-carboxamide
CID 25331932
2-(4-propanoylphenoxy)-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide
CID 18283760
4-fluoro-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 18225707
2-(2-oxopiperidin-1-yl)-2-phenyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide
CID 56515984
N-[3-(benzylsulfonylmethyl)phenyl]-4-phenylsulfanylbutanamide
CID 86961330

Frequently Asked Questions

What is the IUPAC name of 4-phenylsulfanyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]butanamide?
The IUPAC name of 4-phenylsulfanyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]butanamide (CID 18272046) is 4-phenylsulfanyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]butanamide.
What is the SMILES notation for 4-phenylsulfanyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]butanamide?
The canonical SMILES for 4-phenylsulfanyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]butanamide is O=C(CCCSc1ccccc1)Nc1cccc(C#Cc2ccccn2)c1.
What is the InChIKey of 4-phenylsulfanyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]butanamide?
The InChIKey is DYGTZJIOJJUVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2OS/c26-23(13-7-17-27-22-11-2-1-3-12-22)25-21-10-6-8-19(18-21)14-15-20-9-4-5-16-24-20/h1-6,8-12,16,18H,7,13,17H2,(H,25,26).
What are the key properties of 4-phenylsulfanyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]butanamide?
4-phenylsulfanyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]butanamide has a molecular weight of 372.49 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylsulfanyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]butanamide is sourced from PubChem (CID 18272046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).