ethyl 2,5-dimethyl-4-oxo-2-phenyl-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate

C17H18N2O3S — CID 2915017

IUPACethyl 2,5-dimethyl-4-oxo-2-phenyl-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate
SMILESCCOC(=O)c1sc(C)c2c1NC(C)(c1ccccc1)NC2=O
InChIInChI=1S/C17H18N2O3S/c1-4-22-16(21)14-13-12(10(2)23-14)15(20)19-17(3,18-13)11-8-6-5-7-9-11/h5-9,18H,4H2,1-3H3,(H,19,20)
InChIKeyYKXVYNMTCSKNPO-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.26
Rot. Bonds3

About ethyl 2,5-dimethyl-4-oxo-2-phenyl-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate

ethyl 2,5-dimethyl-4-oxo-2-phenyl-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate (PubChem CID 2915017) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-4-oxo-2-phenyl-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-4-oxo-2-phenyl-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate
PubChem CID2915017
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Nameethyl 2,5-dimethyl-4-oxo-2-phenyl-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate
SMILESCCOC(=O)c1sc(C)c2c1NC(C)(c1ccccc1)NC2=O
InChIInChI=1S/C17H18N2O3S/c1-4-22-16(21)14-13-12(10(2)23-14)15(20)19-17(3,18-13)11-8-6-5-7-9-11/h5-9,18H,4H2,1-3H3,(H,19,20)
InChIKeyYKXVYNMTCSKNPO-UHFFFAOYSA-N
XLogP3.26
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-4-oxo-2-phenyl-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of ethyl 2,5-dimethyl-4-oxo-2-phenyl-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate (CID 2915017) is ethyl 2,5-dimethyl-4-oxo-2-phenyl-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for ethyl 2,5-dimethyl-4-oxo-2-phenyl-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for ethyl 2,5-dimethyl-4-oxo-2-phenyl-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate is CCOC(=O)c1sc(C)c2c1NC(C)(c1ccccc1)NC2=O.
What is the InChIKey of ethyl 2,5-dimethyl-4-oxo-2-phenyl-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is YKXVYNMTCSKNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-4-22-16(21)14-13-12(10(2)23-14)15(20)19-17(3,18-13)11-8-6-5-7-9-11/h5-9,18H,4H2,1-3H3,(H,19,20).
What are the key properties of ethyl 2,5-dimethyl-4-oxo-2-phenyl-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate?
ethyl 2,5-dimethyl-4-oxo-2-phenyl-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 330.41 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethyl-4-oxo-2-phenyl-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 2915017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).