ethyl 2-[6-(benzenesulfonylmethyl)-2-phenylpyrimidin-4-yl]sulfanylpropanoate

C22H22N2O4S2 — CID 2767412

IUPACethyl 2-[6-(benzenesulfonylmethyl)-2-phenylpyrimidin-4-yl]sulfanylpropanoate
SMILESCCOC(=O)C(C)Sc1cc(CS(=O)(=O)c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C22H22N2O4S2/c1-3-28-22(25)16(2)29-20-14-18(15-30(26,27)19-12-8-5-9-13-19)23-21(24-20)17-10-6-4-7-11-17/h4-14,16H,3,15H2,1-2H3
InChIKeyHFDGJKSILIBJCL-UHFFFAOYSA-N
MW442.56 g/mol
LogP4.16
Rot. Bonds8

About ethyl 2-[6-(benzenesulfonylmethyl)-2-phenylpyrimidin-4-yl]sulfanylpropanoate

ethyl 2-[6-(benzenesulfonylmethyl)-2-phenylpyrimidin-4-yl]sulfanylpropanoate (PubChem CID 2767412) has the molecular formula C22H22N2O4S2 and a molecular weight of 442.56 g/mol. Its IUPAC name is ethyl 2-[6-(benzenesulfonylmethyl)-2-phenylpyrimidin-4-yl]sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-[6-(benzenesulfonylmethyl)-2-phenylpyrimidin-4-yl]sulfanylpropanoate
PubChem CID2767412
Molecular FormulaC22H22N2O4S2
Molecular Weight442.56 g/mol
Exact Mass442.10
IUPAC Nameethyl 2-[6-(benzenesulfonylmethyl)-2-phenylpyrimidin-4-yl]sulfanylpropanoate
SMILESCCOC(=O)C(C)Sc1cc(CS(=O)(=O)c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C22H22N2O4S2/c1-3-28-22(25)16(2)29-20-14-18(15-30(26,27)19-12-8-5-9-13-19)23-21(24-20)17-10-6-4-7-11-17/h4-14,16H,3,15H2,1-2H3
InChIKeyHFDGJKSILIBJCL-UHFFFAOYSA-N
XLogP4.16
TPSA86.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(4-Fluorophenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfonyl]acetic acid ethyl ester
CID 2980973
Propan-2-yl 2-(2-benzylquinazolin-4-yl)sulfanylacetate
CID 1442567
Ethyl {[4-phenyl-6-(trifluoromethyl)-2-pyrimidinyl]sulfonyl}acetate
CID 1151859
4-(Benzenesulfinylmethyl)-2-phenyl-6-phenylsulfanylpyrimidine
CID 2769224
2-[2-(Carboxymethylthio)-6-phenylpyrimidin-4-ylthio]acetic acid
CID 2772554
(2-Cyclopropyl-quinazolin-4-ylsulfanyl)-acetic acid ethyl ester
CID 644454
(2-Isopropyl-quinazolin-4-ylsulfanyl)-acetic acid methyl ester
CID 652110
(2-Ethyl-quinazolin-4-ylsulfanyl)-acetic acid ethyl ester
CID 654420
Methyl [(2-phenylquinazolin-4-yl)sulfanyl]acetate
CID 865071
(6-Fluoro-2-phenyl-quinazolin-4-ylsulfanyl)-acetic acid methyl ester
CID 865077
(6-Fluoro-2-phenyl-quinazolin-4-ylsulfanyl)-acetic acid ethyl ester
CID 865078
[6-Fluoro-2-(4-fluoro-phenyl)-quinazolin-4-ylsulfanyl]-acetic acid isopropyl ester
CID 1167945

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(benzenesulfonylmethyl)-2-phenylpyrimidin-4-yl]sulfanylpropanoate?
The IUPAC name of ethyl 2-[6-(benzenesulfonylmethyl)-2-phenylpyrimidin-4-yl]sulfanylpropanoate (CID 2767412) is ethyl 2-[6-(benzenesulfonylmethyl)-2-phenylpyrimidin-4-yl]sulfanylpropanoate.
What is the SMILES notation for ethyl 2-[6-(benzenesulfonylmethyl)-2-phenylpyrimidin-4-yl]sulfanylpropanoate?
The canonical SMILES for ethyl 2-[6-(benzenesulfonylmethyl)-2-phenylpyrimidin-4-yl]sulfanylpropanoate is CCOC(=O)C(C)Sc1cc(CS(=O)(=O)c2ccccc2)nc(-c2ccccc2)n1.
What is the InChIKey of ethyl 2-[6-(benzenesulfonylmethyl)-2-phenylpyrimidin-4-yl]sulfanylpropanoate?
The InChIKey is HFDGJKSILIBJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S2/c1-3-28-22(25)16(2)29-20-14-18(15-30(26,27)19-12-8-5-9-13-19)23-21(24-20)17-10-6-4-7-11-17/h4-14,16H,3,15H2,1-2H3.
What are the key properties of ethyl 2-[6-(benzenesulfonylmethyl)-2-phenylpyrimidin-4-yl]sulfanylpropanoate?
ethyl 2-[6-(benzenesulfonylmethyl)-2-phenylpyrimidin-4-yl]sulfanylpropanoate has a molecular weight of 442.56 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-(benzenesulfonylmethyl)-2-phenylpyrimidin-4-yl]sulfanylpropanoate is sourced from PubChem (CID 2767412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).