[2-(4-chlorophenyl)-2-oxoethyl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate

C18H15ClN2O3S2 — CID 7212323

IUPAC[2-(4-chlorophenyl)-2-oxoethyl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
SMILESCc1sc2ncnc(SCC(=O)OCC(=O)c3ccc(Cl)cc3)c2c1C
InChIInChI=1S/C18H15ClN2O3S2/c1-10-11(2)26-18-16(10)17(20-9-21-18)25-8-15(23)24-7-14(22)12-3-5-13(19)6-4-12/h3-6,9H,7-8H2,1-2H3
InChIKeyMFMRZDQHIVAGDS-UHFFFAOYSA-N
MW406.92 g/mol
LogP4.48
Rot. Bonds6

About [2-(4-chlorophenyl)-2-oxoethyl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate

[2-(4-chlorophenyl)-2-oxoethyl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate (PubChem CID 7212323) has the molecular formula C18H15ClN2O3S2 and a molecular weight of 406.92 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-2-oxoethyl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
PubChem CID7212323
Molecular FormulaC18H15ClN2O3S2
Molecular Weight406.92 g/mol
Exact Mass406.02
IUPAC Name[2-(4-chlorophenyl)-2-oxoethyl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
SMILESCc1sc2ncnc(SCC(=O)OCC(=O)c3ccc(Cl)cc3)c2c1C
InChIInChI=1S/C18H15ClN2O3S2/c1-10-11(2)26-18-16(10)17(20-9-21-18)25-8-15(23)24-7-14(22)12-3-5-13(19)6-4-12/h3-6,9H,7-8H2,1-2H3
InChIKeyMFMRZDQHIVAGDS-UHFFFAOYSA-N
XLogP4.48
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.92
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(4-methylphenyl)ethanone
CID 2908327
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 7212246
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 7212411
1,3-benzothiazol-2-ylmethyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 7212154
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 7212253
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N,N-dimethylacetamide
CID 78762835
N-(3-chloro-4-fluorophenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 1190239
1-(4-chlorophenyl)-2-(5,6-dimethyl-2-propylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 3197524
N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 134027255
1-(2,4-dihydroxyphenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 2416044
[2-(4-ethylphenyl)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 7735739
N-(3-chloro-2-methylphenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 1144559

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate?
The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate (CID 7212323) is [2-(4-chlorophenyl)-2-oxoethyl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate.
What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate?
The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate is Cc1sc2ncnc(SCC(=O)OCC(=O)c3ccc(Cl)cc3)c2c1C.
What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate?
The InChIKey is MFMRZDQHIVAGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O3S2/c1-10-11(2)26-18-16(10)17(20-9-21-18)25-8-15(23)24-7-14(22)12-3-5-13(19)6-4-12/h3-6,9H,7-8H2,1-2H3.
What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate?
[2-(4-chlorophenyl)-2-oxoethyl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate has a molecular weight of 406.92 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-2-oxoethyl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate is sourced from PubChem (CID 7212323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).