ethyl 2-[1-[(2-chloro-6-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate

C24H20ClFN2O5S — CID 23282485

IUPACethyl 2-[1-[(2-chloro-6-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate
SMILESCCOC(=O)Cn1c(=O)c2c(C)c(-c3ccc(O)cc3)sc2n(Cc2c(F)cccc2Cl)c1=O
InChIInChI=1S/C24H20ClFN2O5S/c1-3-33-19(30)12-27-22(31)20-13(2)21(14-7-9-15(29)10-8-14)34-23(20)28(24(27)32)11-16-17(25)5-4-6-18(16)26/h4-10,29H,3,11-12H2,1-2H3
InChIKeyIQGAUAREJFWVFK-UHFFFAOYSA-N
MW502.95 g/mol
LogP4.31
Rot. Bonds6

About ethyl 2-[1-[(2-chloro-6-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate

ethyl 2-[1-[(2-chloro-6-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate (PubChem CID 23282485) has the molecular formula C24H20ClFN2O5S and a molecular weight of 502.95 g/mol. Its IUPAC name is ethyl 2-[1-[(2-chloro-6-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[(2-chloro-6-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate
PubChem CID23282485
Molecular FormulaC24H20ClFN2O5S
Molecular Weight502.95 g/mol
Exact Mass502.08
IUPAC Nameethyl 2-[1-[(2-chloro-6-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate
SMILESCCOC(=O)Cn1c(=O)c2c(C)c(-c3ccc(O)cc3)sc2n(Cc2c(F)cccc2Cl)c1=O
InChIInChI=1S/C24H20ClFN2O5S/c1-3-33-19(30)12-27-22(31)20-13(2)21(14-7-9-15(29)10-8-14)34-23(20)28(24(27)32)11-16-17(25)5-4-6-18(16)26/h4-10,29H,3,11-12H2,1-2H3
InChIKeyIQGAUAREJFWVFK-UHFFFAOYSA-N
XLogP4.31
TPSA90.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.95
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[(2-chloro-6-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate?
The IUPAC name of ethyl 2-[1-[(2-chloro-6-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate (CID 23282485) is ethyl 2-[1-[(2-chloro-6-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[1-[(2-chloro-6-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[1-[(2-chloro-6-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate is CCOC(=O)Cn1c(=O)c2c(C)c(-c3ccc(O)cc3)sc2n(Cc2c(F)cccc2Cl)c1=O.
What is the InChIKey of ethyl 2-[1-[(2-chloro-6-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate?
The InChIKey is IQGAUAREJFWVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN2O5S/c1-3-33-19(30)12-27-22(31)20-13(2)21(14-7-9-15(29)10-8-14)34-23(20)28(24(27)32)11-16-17(25)5-4-6-18(16)26/h4-10,29H,3,11-12H2,1-2H3.
What are the key properties of ethyl 2-[1-[(2-chloro-6-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate?
ethyl 2-[1-[(2-chloro-6-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate has a molecular weight of 502.95 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[(2-chloro-6-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate is sourced from PubChem (CID 23282485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).