S-[4-[2-[3-[(2-oxo-1H-pyrimidin-6-yl)carbamoyl]phenyl]ethynyl]phenyl] ethanethioate

C21H15N3O3S — CID 24857467

IUPACS-[4-[2-[3-[(2-oxo-1H-pyrimidin-6-yl)carbamoyl]phenyl]ethynyl]phenyl] ethanethioate
SMILESCC(=O)Sc1ccc(C#Cc2cccc(C(=O)Nc3ccnc(=O)[nH]3)c2)cc1
InChIInChI=1S/C21H15N3O3S/c1-14(25)28-18-9-7-15(8-10-18)5-6-16-3-2-4-17(13-16)20(26)23-19-11-12-22-21(27)24-19/h2-4,7-13H,1H3,(H2,22,23,24,26,27)
InChIKeyMKPMFLKQZMNPQH-UHFFFAOYSA-N
MW389.44 g/mol
LogP3.06
Rot. Bonds3

About S-[4-[2-[3-[(2-oxo-1H-pyrimidin-6-yl)carbamoyl]phenyl]ethynyl]phenyl] ethanethioate

S-[4-[2-[3-[(2-oxo-1H-pyrimidin-6-yl)carbamoyl]phenyl]ethynyl]phenyl] ethanethioate (PubChem CID 24857467) has the molecular formula C21H15N3O3S and a molecular weight of 389.44 g/mol. Its IUPAC name is S-[4-[2-[3-[(2-oxo-1H-pyrimidin-6-yl)carbamoyl]phenyl]ethynyl]phenyl] ethanethioate.

Molecular Properties

Compound NameS-[4-[2-[3-[(2-oxo-1H-pyrimidin-6-yl)carbamoyl]phenyl]ethynyl]phenyl] ethanethioate
PubChem CID24857467
Molecular FormulaC21H15N3O3S
Molecular Weight389.44 g/mol
Exact Mass389.08
IUPAC NameS-[4-[2-[3-[(2-oxo-1H-pyrimidin-6-yl)carbamoyl]phenyl]ethynyl]phenyl] ethanethioate
SMILESCC(=O)Sc1ccc(C#Cc2cccc(C(=O)Nc3ccnc(=O)[nH]3)c2)cc1
InChIInChI=1S/C21H15N3O3S/c1-14(25)28-18-9-7-15(8-10-18)5-6-16-3-2-4-17(13-16)20(26)23-19-11-12-22-21(27)24-19/h2-4,7-13H,1H3,(H2,22,23,24,26,27)
InChIKeyMKPMFLKQZMNPQH-UHFFFAOYSA-N
XLogP3.06
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethoxy-N-(2-oxo-1H-pyrimidin-6-yl)benzamide
CID 69002184
3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(2-oxo-1H-pyrimidin-6-yl)benzamide
CID 108804643
S-[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl] ethanethioate
CID 59029892
methyl 3-[2-[3-[(3-methoxycarbonylbenzoyl)amino]phenyl]ethynyl]benzoate
CID 55758820
S-[4-[2-[4-[2-[8-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]phenyl]ethynyl]-1,10-phenanthrolin-3-yl]ethynyl]phenyl]ethynyl]phenyl] ethanethioate
CID 122371839
S-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl] ethanethioate
CID 101235311
N-(4-tert-butylphenyl)-3-(2-pyridin-2-ylethynyl)benzamide
CID 168817074
N-(4-chloro-2-pyridinyl)-3-cyanobenzamide
CID 108797461
N-[3-(2-phenylethynyl)phenyl]acetamide
CID 90074626
S-[4-[2-[5-[2-(4-acetylsulfanylphenyl)ethynyl]thieno[3,2-b]thiophen-2-yl]ethynyl]phenyl] ethanethioate
CID 102204329
N-hydroxy-3-(2-pyridin-3-ylethynyl)benzamide
CID 91212656
methyl 3-[2-(3-acetamidophenyl)ethynyl]benzoate
CID 46430776

Frequently Asked Questions

What is the IUPAC name of S-[4-[2-[3-[(2-oxo-1H-pyrimidin-6-yl)carbamoyl]phenyl]ethynyl]phenyl] ethanethioate?
The IUPAC name of S-[4-[2-[3-[(2-oxo-1H-pyrimidin-6-yl)carbamoyl]phenyl]ethynyl]phenyl] ethanethioate (CID 24857467) is S-[4-[2-[3-[(2-oxo-1H-pyrimidin-6-yl)carbamoyl]phenyl]ethynyl]phenyl] ethanethioate.
What is the SMILES notation for S-[4-[2-[3-[(2-oxo-1H-pyrimidin-6-yl)carbamoyl]phenyl]ethynyl]phenyl] ethanethioate?
The canonical SMILES for S-[4-[2-[3-[(2-oxo-1H-pyrimidin-6-yl)carbamoyl]phenyl]ethynyl]phenyl] ethanethioate is CC(=O)Sc1ccc(C#Cc2cccc(C(=O)Nc3ccnc(=O)[nH]3)c2)cc1.
What is the InChIKey of S-[4-[2-[3-[(2-oxo-1H-pyrimidin-6-yl)carbamoyl]phenyl]ethynyl]phenyl] ethanethioate?
The InChIKey is MKPMFLKQZMNPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O3S/c1-14(25)28-18-9-7-15(8-10-18)5-6-16-3-2-4-17(13-16)20(26)23-19-11-12-22-21(27)24-19/h2-4,7-13H,1H3,(H2,22,23,24,26,27).
What are the key properties of S-[4-[2-[3-[(2-oxo-1H-pyrimidin-6-yl)carbamoyl]phenyl]ethynyl]phenyl] ethanethioate?
S-[4-[2-[3-[(2-oxo-1H-pyrimidin-6-yl)carbamoyl]phenyl]ethynyl]phenyl] ethanethioate has a molecular weight of 389.44 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[2-[3-[(2-oxo-1H-pyrimidin-6-yl)carbamoyl]phenyl]ethynyl]phenyl] ethanethioate is sourced from PubChem (CID 24857467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).