ethyl 3-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate

C21H16ClN3O3S — CID 135667139

IUPACethyl 3-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate
SMILESCCOC(=O)c1cccc(CSc2nc(-c3ccc(Cl)cc3)c(C#N)c(=O)[nH]2)c1
InChIInChI=1S/C21H16ClN3O3S/c1-2-28-20(27)15-5-3-4-13(10-15)12-29-21-24-18(17(11-23)19(26)25-21)14-6-8-16(22)9-7-14/h3-10H,2,12H2,1H3,(H,24,25,26)
InChIKeyIVBADERUADGEDP-UHFFFAOYSA-N
MW425.90 g/mol
LogP4.43
Rot. Bonds6

About ethyl 3-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate

ethyl 3-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate (PubChem CID 135667139) has the molecular formula C21H16ClN3O3S and a molecular weight of 425.90 g/mol. Its IUPAC name is ethyl 3-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate
PubChem CID135667139
Molecular FormulaC21H16ClN3O3S
Molecular Weight425.90 g/mol
Exact Mass425.06
IUPAC Nameethyl 3-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate
SMILESCCOC(=O)c1cccc(CSc2nc(-c3ccc(Cl)cc3)c(C#N)c(=O)[nH]2)c1
InChIInChI=1S/C21H16ClN3O3S/c1-2-28-20(27)15-5-3-4-13(10-15)12-29-21-24-18(17(11-23)19(26)25-21)14-6-8-16(22)9-7-14/h3-10H,2,12H2,1H3,(H,24,25,26)
InChIKeyIVBADERUADGEDP-UHFFFAOYSA-N
XLogP4.43
TPSA95.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.90
LogP ≤ 54.43
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 ethyl 3-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate?
The IUPAC name of ethyl 3-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate (CID 135667139) is ethyl 3-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for ethyl 3-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate?
The canonical SMILES for ethyl 3-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate is CCOC(=O)c1cccc(CSc2nc(-c3ccc(Cl)cc3)c(C#N)c(=O)[nH]2)c1.
What is the InChIKey of ethyl 3-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate?
The InChIKey is IVBADERUADGEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O3S/c1-2-28-20(27)15-5-3-4-13(10-15)12-29-21-24-18(17(11-23)19(26)25-21)14-6-8-16(22)9-7-14/h3-10H,2,12H2,1H3,(H,24,25,26).
What are the key properties of ethyl 3-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate?
ethyl 3-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate has a molecular weight of 425.90 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 135667139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).