benzyl 2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate

C20H14ClN3O3S — CID 135667192

IUPACbenzyl 2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate
SMILESN#Cc1c(-c2ccc(Cl)cc2)nc(SCC(=O)OCc2ccccc2)[nH]c1=O
InChIInChI=1S/C20H14ClN3O3S/c21-15-8-6-14(7-9-15)18-16(10-22)19(26)24-20(23-18)28-12-17(25)27-11-13-4-2-1-3-5-13/h1-9H,11-12H2,(H,23,24,26)
InChIKeyZYWGGFWWKKBDJY-UHFFFAOYSA-N
MW411.87 g/mol
LogP3.80
Rot. Bonds6

About benzyl 2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate

benzyl 2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate (PubChem CID 135667192) has the molecular formula C20H14ClN3O3S and a molecular weight of 411.87 g/mol. Its IUPAC name is benzyl 2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namebenzyl 2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate
PubChem CID135667192
Molecular FormulaC20H14ClN3O3S
Molecular Weight411.87 g/mol
Exact Mass411.04
IUPAC Namebenzyl 2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate
SMILESN#Cc1c(-c2ccc(Cl)cc2)nc(SCC(=O)OCc2ccccc2)[nH]c1=O
InChIInChI=1S/C20H14ClN3O3S/c21-15-8-6-14(7-9-15)18-16(10-22)19(26)24-20(23-18)28-12-17(25)27-11-13-4-2-1-3-5-13/h1-9H,11-12H2,(H,23,24,26)
InChIKeyZYWGGFWWKKBDJY-UHFFFAOYSA-N
XLogP3.80
TPSA95.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.87
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate?
The IUPAC name of benzyl 2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate (CID 135667192) is benzyl 2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate.
What is the SMILES notation for benzyl 2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate?
The canonical SMILES for benzyl 2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate is N#Cc1c(-c2ccc(Cl)cc2)nc(SCC(=O)OCc2ccccc2)[nH]c1=O.
What is the InChIKey of benzyl 2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate?
The InChIKey is ZYWGGFWWKKBDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O3S/c21-15-8-6-14(7-9-15)18-16(10-22)19(26)24-20(23-18)28-12-17(25)27-11-13-4-2-1-3-5-13/h1-9H,11-12H2,(H,23,24,26).
What are the key properties of benzyl 2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate?
benzyl 2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate has a molecular weight of 411.87 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate is sourced from PubChem (CID 135667192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).