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

C15H16N2O3S2 — CID 659784

IUPACethyl 2,5-dimethyl-4-oxo-2-thiophen-2-yl-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate
SMILESCCOC(=O)c1sc(C)c2c1NC(C)(c1cccs1)NC2=O
InChIInChI=1S/C15H16N2O3S2/c1-4-20-14(19)12-11-10(8(2)22-12)13(18)17-15(3,16-11)9-6-5-7-21-9/h5-7,16H,4H2,1-3H3,(H,17,18)
InChIKeyUGUSFEIFDZORLU-UHFFFAOYSA-N
MW336.44 g/mol
LogP3.32
Rot. Bonds3

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

ethyl 2,5-dimethyl-4-oxo-2-thiophen-2-yl-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate (PubChem CID 659784) has the molecular formula C15H16N2O3S2 and a molecular weight of 336.44 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-4-oxo-2-thiophen-2-yl-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-4-oxo-2-thiophen-2-yl-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate
PubChem CID659784
Molecular FormulaC15H16N2O3S2
Molecular Weight336.44 g/mol
Exact Mass336.06
IUPAC Nameethyl 2,5-dimethyl-4-oxo-2-thiophen-2-yl-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate
SMILESCCOC(=O)c1sc(C)c2c1NC(C)(c1cccs1)NC2=O
InChIInChI=1S/C15H16N2O3S2/c1-4-20-14(19)12-11-10(8(2)22-12)13(18)17-15(3,16-11)9-6-5-7-21-9/h5-7,16H,4H2,1-3H3,(H,17,18)
InChIKeyUGUSFEIFDZORLU-UHFFFAOYSA-N
XLogP3.32
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2,5-dimethyl-4-oxo-2-thiophen-2-yl-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-4-oxo-2-thiophen-2-yl-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of ethyl 2,5-dimethyl-4-oxo-2-thiophen-2-yl-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate (CID 659784) is ethyl 2,5-dimethyl-4-oxo-2-thiophen-2-yl-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for ethyl 2,5-dimethyl-4-oxo-2-thiophen-2-yl-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for ethyl 2,5-dimethyl-4-oxo-2-thiophen-2-yl-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate is CCOC(=O)c1sc(C)c2c1NC(C)(c1cccs1)NC2=O.
What is the InChIKey of ethyl 2,5-dimethyl-4-oxo-2-thiophen-2-yl-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is UGUSFEIFDZORLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S2/c1-4-20-14(19)12-11-10(8(2)22-12)13(18)17-15(3,16-11)9-6-5-7-21-9/h5-7,16H,4H2,1-3H3,(H,17,18).
What are the key properties of ethyl 2,5-dimethyl-4-oxo-2-thiophen-2-yl-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate?
ethyl 2,5-dimethyl-4-oxo-2-thiophen-2-yl-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 336.44 g/mol, XLogP of 3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethyl-4-oxo-2-thiophen-2-yl-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 659784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).