methyl 4-(6-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)benzoate

C16H14N2O3S — CID 49268432

IUPACmethyl 4-(6-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)benzoate
SMILESCCc1cc2c(=O)[nH]c(-c3ccc(C(=O)OC)cc3)nc2s1
InChIInChI=1S/C16H14N2O3S/c1-3-11-8-12-14(19)17-13(18-15(12)22-11)9-4-6-10(7-5-9)16(20)21-2/h4-8H,3H2,1-2H3,(H,17,18,19)
InChIKeyCQDIIBSFBKSHPJ-UHFFFAOYSA-N
MW314.37 g/mol
LogP3.00
Rot. Bonds3

About methyl 4-(6-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)benzoate

methyl 4-(6-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)benzoate (PubChem CID 49268432) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is methyl 4-(6-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(6-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)benzoate
PubChem CID49268432
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC Namemethyl 4-(6-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)benzoate
SMILESCCc1cc2c(=O)[nH]c(-c3ccc(C(=O)OC)cc3)nc2s1
InChIInChI=1S/C16H14N2O3S/c1-3-11-8-12-14(19)17-13(18-15(12)22-11)9-4-6-10(7-5-9)16(20)21-2/h4-8H,3H2,1-2H3,(H,17,18,19)
InChIKeyCQDIIBSFBKSHPJ-UHFFFAOYSA-N
XLogP3.00
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-(6-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)benzoate with MolForge

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Related Compounds

methyl 6-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate
CID 18516114
methyl 4-(4-oxo-3H-quinazolin-2-yl)benzoate
CID 135476431
2-(2,6-difluorophenyl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28889445
6-ethyl-2-(2-fluorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 47141970
2-[(1R)-1-chloroethyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 93213420
methyl 4-(5-methoxy-6-oxo-1H-pyrimidin-2-yl)benzoate
CID 165456086
methyl 4-(5-methyl-6-oxo-4-phenyl-1H-pyrimidin-2-yl)benzoate
CID 137316253
methyl 4-(5-methyl-6-oxo-2-phenyl-1H-pyrimidin-4-yl)benzoate
CID 137316255
ethyl 4-[4-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)butyl]benzoate
CID 42637306
(4-oxo-6-propyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl benzoate
CID 58334379
2-(2,2-dimethylpropyl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 165482803
methyl 4-oxo-2-phenyl-3,9-dihydropyrimido[4,5-b]indole-7-carboxylate
CID 136953100

Frequently Asked Questions

What is the IUPAC name of methyl 4-(6-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)benzoate?
The IUPAC name of methyl 4-(6-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)benzoate (CID 49268432) is methyl 4-(6-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)benzoate.
What is the SMILES notation for methyl 4-(6-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)benzoate?
The canonical SMILES for methyl 4-(6-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)benzoate is CCc1cc2c(=O)[nH]c(-c3ccc(C(=O)OC)cc3)nc2s1.
What is the InChIKey of methyl 4-(6-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)benzoate?
The InChIKey is CQDIIBSFBKSHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S/c1-3-11-8-12-14(19)17-13(18-15(12)22-11)9-4-6-10(7-5-9)16(20)21-2/h4-8H,3H2,1-2H3,(H,17,18,19).
What are the key properties of methyl 4-(6-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)benzoate?
methyl 4-(6-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)benzoate has a molecular weight of 314.37 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(6-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)benzoate is sourced from PubChem (CID 49268432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).