ethyl 2-(5-methyl-2,4-dioxo-6-phenyl-1H-thieno[2,3-d]pyrimidin-3-yl)acetate

C17H16N2O4S — CID 10665129

IUPACethyl 2-(5-methyl-2,4-dioxo-6-phenyl-1H-thieno[2,3-d]pyrimidin-3-yl)acetate
SMILESCCOC(=O)Cn1c(=O)[nH]c2sc(-c3ccccc3)c(C)c2c1=O
InChIInChI=1S/C17H16N2O4S/c1-3-23-12(20)9-19-16(21)13-10(2)14(11-7-5-4-6-8-11)24-15(13)18-17(19)22/h4-8H,3,9H2,1-2H3,(H,18,22)
InChIKeyAWQJBFRCSKSZFB-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.29
Rot. Bonds4

About ethyl 2-(5-methyl-2,4-dioxo-6-phenyl-1H-thieno[2,3-d]pyrimidin-3-yl)acetate

ethyl 2-(5-methyl-2,4-dioxo-6-phenyl-1H-thieno[2,3-d]pyrimidin-3-yl)acetate (PubChem CID 10665129) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is ethyl 2-(5-methyl-2,4-dioxo-6-phenyl-1H-thieno[2,3-d]pyrimidin-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(5-methyl-2,4-dioxo-6-phenyl-1H-thieno[2,3-d]pyrimidin-3-yl)acetate
PubChem CID10665129
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Nameethyl 2-(5-methyl-2,4-dioxo-6-phenyl-1H-thieno[2,3-d]pyrimidin-3-yl)acetate
SMILESCCOC(=O)Cn1c(=O)[nH]c2sc(-c3ccccc3)c(C)c2c1=O
InChIInChI=1S/C17H16N2O4S/c1-3-23-12(20)9-19-16(21)13-10(2)14(11-7-5-4-6-8-11)24-15(13)18-17(19)22/h4-8H,3,9H2,1-2H3,(H,18,22)
InChIKeyAWQJBFRCSKSZFB-UHFFFAOYSA-N
XLogP2.29
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(3,5-dioxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-4-yl)acetate
CID 10542966
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-(2-oxocyclohepta[b]pyrrol-1-yl)acetate
CID 56633212
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-(2,4-dioxo-1H-pyrido[3,2-d]pyrimidin-3-yl)acetate
CID 139690765
ethyl 2-(6-methyl-4-oxo-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-3-yl)acetate
CID 110429856
ethyl 2-[6-(4-acetyloxyphenyl)-5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 10840120
ethyl 2-(2,5-dimethylpyrrol-1-yl)acetate
CID 12894114
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-(4,5-diphenyltriazol-2-yl)acetate
CID 59363121
ethyl 2-(2,4-dioxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl)acetate
CID 10729473

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-methyl-2,4-dioxo-6-phenyl-1H-thieno[2,3-d]pyrimidin-3-yl)acetate?
The IUPAC name of ethyl 2-(5-methyl-2,4-dioxo-6-phenyl-1H-thieno[2,3-d]pyrimidin-3-yl)acetate (CID 10665129) is ethyl 2-(5-methyl-2,4-dioxo-6-phenyl-1H-thieno[2,3-d]pyrimidin-3-yl)acetate.
What is the SMILES notation for ethyl 2-(5-methyl-2,4-dioxo-6-phenyl-1H-thieno[2,3-d]pyrimidin-3-yl)acetate?
The canonical SMILES for ethyl 2-(5-methyl-2,4-dioxo-6-phenyl-1H-thieno[2,3-d]pyrimidin-3-yl)acetate is CCOC(=O)Cn1c(=O)[nH]c2sc(-c3ccccc3)c(C)c2c1=O.
What is the InChIKey of ethyl 2-(5-methyl-2,4-dioxo-6-phenyl-1H-thieno[2,3-d]pyrimidin-3-yl)acetate?
The InChIKey is AWQJBFRCSKSZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4S/c1-3-23-12(20)9-19-16(21)13-10(2)14(11-7-5-4-6-8-11)24-15(13)18-17(19)22/h4-8H,3,9H2,1-2H3,(H,18,22).
What are the key properties of ethyl 2-(5-methyl-2,4-dioxo-6-phenyl-1H-thieno[2,3-d]pyrimidin-3-yl)acetate?
ethyl 2-(5-methyl-2,4-dioxo-6-phenyl-1H-thieno[2,3-d]pyrimidin-3-yl)acetate has a molecular weight of 344.39 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-methyl-2,4-dioxo-6-phenyl-1H-thieno[2,3-d]pyrimidin-3-yl)acetate is sourced from PubChem (CID 10665129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).