ethyl 2-[6-[(4-chlorophenyl)sulfinylmethyl]-2-phenylpyrimidin-4-yl]sulfanylacetate

C21H19ClN2O3S2 — CID 2769174

IUPACethyl 2-[6-[(4-chlorophenyl)sulfinylmethyl]-2-phenylpyrimidin-4-yl]sulfanylacetate
SMILESCCOC(=O)CSc1cc(CS(=O)c2ccc(Cl)cc2)nc(-c2ccccc2)n1
InChIInChI=1S/C21H19ClN2O3S2/c1-2-27-20(25)13-28-19-12-17(14-29(26)18-10-8-16(22)9-11-18)23-21(24-19)15-6-4-3-5-7-15/h3-12H,2,13-14H2,1H3
InChIKeyVKQGQMHWPHTTBP-UHFFFAOYSA-N
MW446.98 g/mol
LogP4.76
Rot. Bonds8

About ethyl 2-[6-[(4-chlorophenyl)sulfinylmethyl]-2-phenylpyrimidin-4-yl]sulfanylacetate

ethyl 2-[6-[(4-chlorophenyl)sulfinylmethyl]-2-phenylpyrimidin-4-yl]sulfanylacetate (PubChem CID 2769174) has the molecular formula C21H19ClN2O3S2 and a molecular weight of 446.98 g/mol. Its IUPAC name is ethyl 2-[6-[(4-chlorophenyl)sulfinylmethyl]-2-phenylpyrimidin-4-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[6-[(4-chlorophenyl)sulfinylmethyl]-2-phenylpyrimidin-4-yl]sulfanylacetate
PubChem CID2769174
Molecular FormulaC21H19ClN2O3S2
Molecular Weight446.98 g/mol
Exact Mass446.05
IUPAC Nameethyl 2-[6-[(4-chlorophenyl)sulfinylmethyl]-2-phenylpyrimidin-4-yl]sulfanylacetate
SMILESCCOC(=O)CSc1cc(CS(=O)c2ccc(Cl)cc2)nc(-c2ccccc2)n1
InChIInChI=1S/C21H19ClN2O3S2/c1-2-27-20(25)13-28-19-12-17(14-29(26)18-10-8-16(22)9-11-18)23-21(24-19)15-6-4-3-5-7-15/h3-12H,2,13-14H2,1H3
InChIKeyVKQGQMHWPHTTBP-UHFFFAOYSA-N
XLogP4.76
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.98
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[(4-chlorophenyl)sulfinylmethyl]-2-phenylpyrimidin-4-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[6-[(4-chlorophenyl)sulfinylmethyl]-2-phenylpyrimidin-4-yl]sulfanylacetate (CID 2769174) is ethyl 2-[6-[(4-chlorophenyl)sulfinylmethyl]-2-phenylpyrimidin-4-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[6-[(4-chlorophenyl)sulfinylmethyl]-2-phenylpyrimidin-4-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[6-[(4-chlorophenyl)sulfinylmethyl]-2-phenylpyrimidin-4-yl]sulfanylacetate is CCOC(=O)CSc1cc(CS(=O)c2ccc(Cl)cc2)nc(-c2ccccc2)n1.
What is the InChIKey of ethyl 2-[6-[(4-chlorophenyl)sulfinylmethyl]-2-phenylpyrimidin-4-yl]sulfanylacetate?
The InChIKey is VKQGQMHWPHTTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O3S2/c1-2-27-20(25)13-28-19-12-17(14-29(26)18-10-8-16(22)9-11-18)23-21(24-19)15-6-4-3-5-7-15/h3-12H,2,13-14H2,1H3.
What are the key properties of ethyl 2-[6-[(4-chlorophenyl)sulfinylmethyl]-2-phenylpyrimidin-4-yl]sulfanylacetate?
ethyl 2-[6-[(4-chlorophenyl)sulfinylmethyl]-2-phenylpyrimidin-4-yl]sulfanylacetate has a molecular weight of 446.98 g/mol, XLogP of 4.76, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[(4-chlorophenyl)sulfinylmethyl]-2-phenylpyrimidin-4-yl]sulfanylacetate is sourced from PubChem (CID 2769174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).