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

C21H16N2O4S — CID 138991665

IUPACmethyl 2-[4-(2,4-dioxo-6-phenyl-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]acetate
SMILESCOC(=O)Cc1ccc(-n2c(=O)[nH]c3cc(-c4ccccc4)sc3c2=O)cc1
InChIInChI=1S/C21H16N2O4S/c1-27-18(24)11-13-7-9-15(10-8-13)23-20(25)19-16(22-21(23)26)12-17(28-19)14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,22,26)
InChIKeyNXFZZNIPLSJULO-UHFFFAOYSA-N
MW392.44 g/mol
LogP3.12
Rot. Bonds4

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

methyl 2-[4-(2,4-dioxo-6-phenyl-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]acetate (PubChem CID 138991665) has the molecular formula C21H16N2O4S and a molecular weight of 392.44 g/mol. Its IUPAC name is methyl 2-[4-(2,4-dioxo-6-phenyl-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(2,4-dioxo-6-phenyl-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]acetate
PubChem CID138991665
Molecular FormulaC21H16N2O4S
Molecular Weight392.44 g/mol
Exact Mass392.08
IUPAC Namemethyl 2-[4-(2,4-dioxo-6-phenyl-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]acetate
SMILESCOC(=O)Cc1ccc(-n2c(=O)[nH]c3cc(-c4ccccc4)sc3c2=O)cc1
InChIInChI=1S/C21H16N2O4S/c1-27-18(24)11-13-7-9-15(10-8-13)23-20(25)19-16(22-21(23)26)12-17(28-19)14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,22,26)
InChIKeyNXFZZNIPLSJULO-UHFFFAOYSA-N
XLogP3.12
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 6-(2,4-dioxo-6-phenyl-1H-thieno[3,2-d]pyrimidin-3-yl)pyridine-3-carboxylate
CID 138991616
3-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-phenyl-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 138991629
methyl 3-(2-oxo-3-phenyl-1H-benzimidazol-4-yl)propanoate
CID 67578649
2-[4-(2,4-dioxo-1H-quinazolin-3-yl)phenyl]-N-propan-2-ylacetamide
CID 4075223
CID 172801156
CID 172801156
N-[(2-chlorophenyl)methyl]-2-[4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]acetamide
CID 22422819
N-butyl-2-[4-(2,4-dioxo-1H-quinazolin-3-yl)phenyl]acetamide
CID 3600020
methyl 2-[4-(1H-indol-2-ylmethyl)phenyl]acetate
CID 70109234
methyl 2-[4-(3-methylphenyl)phenyl]acetate
CID 75488309
methyl 2-(3-thiophen-3-ylphenyl)acetate
CID 141177375
carbon dioxide;methyl 2-phenylacetate
CID 159198536
formamide;methyl 2-(3-phenylphenyl)acetate
CID 169199106

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2,4-dioxo-6-phenyl-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]acetate?
The IUPAC name of methyl 2-[4-(2,4-dioxo-6-phenyl-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]acetate (CID 138991665) is methyl 2-[4-(2,4-dioxo-6-phenyl-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]acetate.
What is the SMILES notation for methyl 2-[4-(2,4-dioxo-6-phenyl-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]acetate?
The canonical SMILES for methyl 2-[4-(2,4-dioxo-6-phenyl-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]acetate is COC(=O)Cc1ccc(-n2c(=O)[nH]c3cc(-c4ccccc4)sc3c2=O)cc1.
What is the InChIKey of methyl 2-[4-(2,4-dioxo-6-phenyl-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]acetate?
The InChIKey is NXFZZNIPLSJULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O4S/c1-27-18(24)11-13-7-9-15(10-8-13)23-20(25)19-16(22-21(23)26)12-17(28-19)14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,22,26).
What are the key properties of methyl 2-[4-(2,4-dioxo-6-phenyl-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]acetate?
methyl 2-[4-(2,4-dioxo-6-phenyl-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]acetate has a molecular weight of 392.44 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2,4-dioxo-6-phenyl-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]acetate is sourced from PubChem (CID 138991665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).