ethyl 2-[6-(4-acetyloxyphenyl)-5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate

C27H26N2O6S2 — CID 10840120

IUPACethyl 2-[6-(4-acetyloxyphenyl)-5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate
SMILESCCOC(=O)Cn1c(=O)c2c(C)c(-c3ccc(OC(C)=O)cc3)sc2n(Cc2ccccc2SC)c1=O
InChIInChI=1S/C27H26N2O6S2/c1-5-34-22(31)15-28-25(32)23-16(2)24(18-10-12-20(13-11-18)35-17(3)30)37-26(23)29(27(28)33)14-19-8-6-7-9-21(19)36-4/h6-13H,5,14-15H2,1-4H3
InChIKeyKKVBZZNZCVTMFU-UHFFFAOYSA-N
MW538.65 g/mol
LogP4.46
Rot. Bonds8

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

ethyl 2-[6-(4-acetyloxyphenyl)-5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate (PubChem CID 10840120) has the molecular formula C27H26N2O6S2 and a molecular weight of 538.65 g/mol. Its IUPAC name is ethyl 2-[6-(4-acetyloxyphenyl)-5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-(4-acetyloxyphenyl)-5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate
PubChem CID10840120
Molecular FormulaC27H26N2O6S2
Molecular Weight538.65 g/mol
Exact Mass538.12
IUPAC Nameethyl 2-[6-(4-acetyloxyphenyl)-5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate
SMILESCCOC(=O)Cn1c(=O)c2c(C)c(-c3ccc(OC(C)=O)cc3)sc2n(Cc2ccccc2SC)c1=O
InChIInChI=1S/C27H26N2O6S2/c1-5-34-22(31)15-28-25(32)23-16(2)24(18-10-12-20(13-11-18)35-17(3)30)37-26(23)29(27(28)33)14-19-8-6-7-9-21(19)36-4/h6-13H,5,14-15H2,1-4H3
InChIKeyKKVBZZNZCVTMFU-UHFFFAOYSA-N
XLogP4.46
TPSA96.60 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.65
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[6-(4-hydroxyphenyl)-5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 10815122
ethyl 2-[5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxo-6-[4-(trifluoromethylsulfonyloxy)phenyl]thieno[2,3-d]pyrimidin-3-yl]acetate
CID 23282535
ethyl 2-[1-[(2,4-dimethoxyphenyl)methyl]-6-(4-methoxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 15485520
ethyl 2-[5-(benzamidomethyl)-6-[4-(methoxymethoxy)phenyl]-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 10508556
ethyl 2-[6-(4-methoxyphenyl)-1-[2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 10815506
ethyl 2-[5-[[benzyl(methyl)amino]methyl]-1-[(2-fluorophenyl)methyl]-6-(4-nitrophenyl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate;hydrochloride
CID 70020498
2-[1-butyl-6-(4-methoxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid
CID 10668812
ethyl 2-(5-methyl-2,4-dioxo-6-phenyl-1H-thieno[2,3-d]pyrimidin-3-yl)acetate
CID 10665129
ethyl 2-[3-[(2,4-dichlorophenyl)methyl]-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetate
CID 10366008
1-[(2,6-difluorophenyl)methyl]-3,6-bis(4-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione
CID 10875022
ethyl 2-[3-(naphthalen-1-ylmethyl)-2,4-dioxoquinazolin-1-yl]acetate
CID 14423769
ethyl 2-[6-formyl-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 134318432

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(4-acetyloxyphenyl)-5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate?
The IUPAC name of ethyl 2-[6-(4-acetyloxyphenyl)-5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate (CID 10840120) is ethyl 2-[6-(4-acetyloxyphenyl)-5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[6-(4-acetyloxyphenyl)-5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[6-(4-acetyloxyphenyl)-5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate is CCOC(=O)Cn1c(=O)c2c(C)c(-c3ccc(OC(C)=O)cc3)sc2n(Cc2ccccc2SC)c1=O.
What is the InChIKey of ethyl 2-[6-(4-acetyloxyphenyl)-5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate?
The InChIKey is KKVBZZNZCVTMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O6S2/c1-5-34-22(31)15-28-25(32)23-16(2)24(18-10-12-20(13-11-18)35-17(3)30)37-26(23)29(27(28)33)14-19-8-6-7-9-21(19)36-4/h6-13H,5,14-15H2,1-4H3.
What are the key properties of ethyl 2-[6-(4-acetyloxyphenyl)-5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate?
ethyl 2-[6-(4-acetyloxyphenyl)-5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate has a molecular weight of 538.65 g/mol, XLogP of 4.46, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(4-acetyloxyphenyl)-5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate is sourced from PubChem (CID 10840120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).