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

C19H13N3O4S — CID 138991616

IUPACmethyl 6-(2,4-dioxo-6-phenyl-1H-thieno[3,2-d]pyrimidin-3-yl)pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(-n2c(=O)[nH]c3cc(-c4ccccc4)sc3c2=O)nc1
InChIInChI=1S/C19H13N3O4S/c1-26-18(24)12-7-8-15(20-10-12)22-17(23)16-13(21-19(22)25)9-14(27-16)11-5-3-2-4-6-11/h2-10H,1H3,(H,21,25)
InChIKeyKGXONQOEDDIPQZ-UHFFFAOYSA-N
MW379.40 g/mol
LogP2.59
Rot. Bonds3

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

methyl 6-(2,4-dioxo-6-phenyl-1H-thieno[3,2-d]pyrimidin-3-yl)pyridine-3-carboxylate (PubChem CID 138991616) has the molecular formula C19H13N3O4S and a molecular weight of 379.40 g/mol. Its IUPAC name is methyl 6-(2,4-dioxo-6-phenyl-1H-thieno[3,2-d]pyrimidin-3-yl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2,4-dioxo-6-phenyl-1H-thieno[3,2-d]pyrimidin-3-yl)pyridine-3-carboxylate
PubChem CID138991616
Molecular FormulaC19H13N3O4S
Molecular Weight379.40 g/mol
Exact Mass379.06
IUPAC Namemethyl 6-(2,4-dioxo-6-phenyl-1H-thieno[3,2-d]pyrimidin-3-yl)pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(-n2c(=O)[nH]c3cc(-c4ccccc4)sc3c2=O)nc1
InChIInChI=1S/C19H13N3O4S/c1-26-18(24)12-7-8-15(20-10-12)22-17(23)16-13(21-19(22)25)9-14(27-16)11-5-3-2-4-6-11/h2-10H,1H3,(H,21,25)
InChIKeyKGXONQOEDDIPQZ-UHFFFAOYSA-N
XLogP2.59
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 2-[4-(2,4-dioxo-6-phenyl-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]acetate
CID 138991665
3-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-phenyl-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 138991629
methyl 5-(4-fluorophenyl)-1-(5-methoxycarbonyl-2-pyridinyl)-6-oxopyridine-3-carboxylate
CID 67337653
methyl 6-(4-benzhydrylpiperazin-1-yl)pyridine-3-carboxylate
CID 14987941
methyl 4-[[2-(2-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoate
CID 23410019
dimethyl 5-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzene-1,3-dicarboxylate
CID 1039308
methyl 4-oxo-2-phenylthiochromene-8-carboxylate
CID 13297283
methyl 4-methyl-5-oxo-2-phenylthieno[3,2-b]pyridine-7-carboxylate
CID 10780490
methyl 3-ethyl-2,4-dioxo-1H-pyrido[3,2-d]pyrimidine-7-carboxylate
CID 168900268
3-(8-chloroisoquinolin-4-yl)-6-(2-chloro-5-methoxyphenyl)-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 170773505
methyl 6-[7-oxo-7-(5-phenyl-1,2-oxazol-3-yl)heptanoyl]pyridine-3-carboxylate
CID 147255172
6-(3-methoxycarbonylphenyl)pyridine-3-carboxylic acid
CID 53223675

Frequently Asked Questions

What is the IUPAC name of methyl 6-(2,4-dioxo-6-phenyl-1H-thieno[3,2-d]pyrimidin-3-yl)pyridine-3-carboxylate?
The IUPAC name of methyl 6-(2,4-dioxo-6-phenyl-1H-thieno[3,2-d]pyrimidin-3-yl)pyridine-3-carboxylate (CID 138991616) is methyl 6-(2,4-dioxo-6-phenyl-1H-thieno[3,2-d]pyrimidin-3-yl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-(2,4-dioxo-6-phenyl-1H-thieno[3,2-d]pyrimidin-3-yl)pyridine-3-carboxylate?
The canonical SMILES for methyl 6-(2,4-dioxo-6-phenyl-1H-thieno[3,2-d]pyrimidin-3-yl)pyridine-3-carboxylate is COC(=O)c1ccc(-n2c(=O)[nH]c3cc(-c4ccccc4)sc3c2=O)nc1.
What is the InChIKey of methyl 6-(2,4-dioxo-6-phenyl-1H-thieno[3,2-d]pyrimidin-3-yl)pyridine-3-carboxylate?
The InChIKey is KGXONQOEDDIPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O4S/c1-26-18(24)12-7-8-15(20-10-12)22-17(23)16-13(21-19(22)25)9-14(27-16)11-5-3-2-4-6-11/h2-10H,1H3,(H,21,25).
What are the key properties of methyl 6-(2,4-dioxo-6-phenyl-1H-thieno[3,2-d]pyrimidin-3-yl)pyridine-3-carboxylate?
methyl 6-(2,4-dioxo-6-phenyl-1H-thieno[3,2-d]pyrimidin-3-yl)pyridine-3-carboxylate has a molecular weight of 379.40 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2,4-dioxo-6-phenyl-1H-thieno[3,2-d]pyrimidin-3-yl)pyridine-3-carboxylate is sourced from PubChem (CID 138991616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).