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

C20H18ClN3O3S2 — CID 1471788

IUPACethyl 2-[6-[(4-chlorophenyl)sulfinylmethyl]-2-pyridin-2-ylpyrimidin-4-yl]sulfanylacetate
SMILESCCOC(=O)CSc1cc(CS(=O)c2ccc(Cl)cc2)nc(-c2ccccn2)n1
InChIInChI=1S/C20H18ClN3O3S2/c1-2-27-19(25)12-28-18-11-15(13-29(26)16-8-6-14(21)7-9-16)23-20(24-18)17-5-3-4-10-22-17/h3-11H,2,12-13H2,1H3
InChIKeyXPUZYVLIKIBQPU-UHFFFAOYSA-N
MW447.97 g/mol
LogP4.16
Rot. Bonds8

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

ethyl 2-[6-[(4-chlorophenyl)sulfinylmethyl]-2-pyridin-2-ylpyrimidin-4-yl]sulfanylacetate (PubChem CID 1471788) has the molecular formula C20H18ClN3O3S2 and a molecular weight of 447.97 g/mol. Its IUPAC name is ethyl 2-[6-[(4-chlorophenyl)sulfinylmethyl]-2-pyridin-2-ylpyrimidin-4-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[6-[(4-chlorophenyl)sulfinylmethyl]-2-pyridin-2-ylpyrimidin-4-yl]sulfanylacetate
PubChem CID1471788
Molecular FormulaC20H18ClN3O3S2
Molecular Weight447.97 g/mol
Exact Mass447.05
IUPAC Nameethyl 2-[6-[(4-chlorophenyl)sulfinylmethyl]-2-pyridin-2-ylpyrimidin-4-yl]sulfanylacetate
SMILESCCOC(=O)CSc1cc(CS(=O)c2ccc(Cl)cc2)nc(-c2ccccn2)n1
InChIInChI=1S/C20H18ClN3O3S2/c1-2-27-19(25)12-28-18-11-15(13-29(26)16-8-6-14(21)7-9-16)23-20(24-18)17-5-3-4-10-22-17/h3-11H,2,12-13H2,1H3
InChIKeyXPUZYVLIKIBQPU-UHFFFAOYSA-N
XLogP4.16
TPSA82.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.97
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[(4-chlorophenyl)sulfinylmethyl]-2-pyridin-2-ylpyrimidin-4-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[6-[(4-chlorophenyl)sulfinylmethyl]-2-pyridin-2-ylpyrimidin-4-yl]sulfanylacetate (CID 1471788) is ethyl 2-[6-[(4-chlorophenyl)sulfinylmethyl]-2-pyridin-2-ylpyrimidin-4-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[6-[(4-chlorophenyl)sulfinylmethyl]-2-pyridin-2-ylpyrimidin-4-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[6-[(4-chlorophenyl)sulfinylmethyl]-2-pyridin-2-ylpyrimidin-4-yl]sulfanylacetate is CCOC(=O)CSc1cc(CS(=O)c2ccc(Cl)cc2)nc(-c2ccccn2)n1.
What is the InChIKey of ethyl 2-[6-[(4-chlorophenyl)sulfinylmethyl]-2-pyridin-2-ylpyrimidin-4-yl]sulfanylacetate?
The InChIKey is XPUZYVLIKIBQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O3S2/c1-2-27-19(25)12-28-18-11-15(13-29(26)16-8-6-14(21)7-9-16)23-20(24-18)17-5-3-4-10-22-17/h3-11H,2,12-13H2,1H3.
What are the key properties of ethyl 2-[6-[(4-chlorophenyl)sulfinylmethyl]-2-pyridin-2-ylpyrimidin-4-yl]sulfanylacetate?
ethyl 2-[6-[(4-chlorophenyl)sulfinylmethyl]-2-pyridin-2-ylpyrimidin-4-yl]sulfanylacetate has a molecular weight of 447.97 g/mol, XLogP of 4.16, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[(4-chlorophenyl)sulfinylmethyl]-2-pyridin-2-ylpyrimidin-4-yl]sulfanylacetate is sourced from PubChem (CID 1471788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).