2-(7-ethoxycarbonyl-2,5-dimethyl-4-oxothieno[3,4-d]pyrimidin-3-yl)acetate

C13H13N2O5S- — CID 5146446

IUPAC2-(7-ethoxycarbonyl-2,5-dimethyl-4-oxothieno[3,4-d]pyrimidin-3-yl)acetate
SMILESCCOC(=O)c1sc(C)c2c(=O)n(CC(=O)[O-])c(C)nc12
InChIInChI=1S/C13H14N2O5S/c1-4-20-13(19)11-10-9(6(2)21-11)12(18)15(5-8(16)17)7(3)14-10/h4-5H2,1-3H3,(H,16,17)/p-1
InChIKeyQXACUZPJEGUFLU-UHFFFAOYSA-M
MW309.32 g/mol
LogP0.00
Rot. Bonds4

About 2-(7-ethoxycarbonyl-2,5-dimethyl-4-oxothieno[3,4-d]pyrimidin-3-yl)acetate

2-(7-ethoxycarbonyl-2,5-dimethyl-4-oxothieno[3,4-d]pyrimidin-3-yl)acetate (PubChem CID 5146446) has the molecular formula C13H13N2O5S- and a molecular weight of 309.32 g/mol. Its IUPAC name is 2-(7-ethoxycarbonyl-2,5-dimethyl-4-oxothieno[3,4-d]pyrimidin-3-yl)acetate.

Molecular Properties

Compound Name2-(7-ethoxycarbonyl-2,5-dimethyl-4-oxothieno[3,4-d]pyrimidin-3-yl)acetate
PubChem CID5146446
Molecular FormulaC13H13N2O5S-
Molecular Weight309.32 g/mol
Exact Mass309.06
IUPAC Name2-(7-ethoxycarbonyl-2,5-dimethyl-4-oxothieno[3,4-d]pyrimidin-3-yl)acetate
SMILESCCOC(=O)c1sc(C)c2c(=O)n(CC(=O)[O-])c(C)nc12
InChIInChI=1S/C13H14N2O5S/c1-4-20-13(19)11-10-9(6(2)21-11)12(18)15(5-8(16)17)7(3)14-10/h4-5H2,1-3H3,(H,16,17)/p-1
InChIKeyQXACUZPJEGUFLU-UHFFFAOYSA-M
XLogP0.00
TPSA101.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 50.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-(7-ethoxycarbonyl-2,5-dimethyl-4-oxothieno[3,4-d]pyrimidin-3-yl)acetic acid
CID 715587
ethyl 5-methyl-4-oxo-2-phenyl-3H-thieno[3,4-d]pyrimidine-7-carboxylate
CID 135495590
ethyl 2,5-dimethyl-3-[(2-methylphenyl)methyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 22330493
2-[(7S)-2,7-dimethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate
CID 2608773
methyl 5-amino-1-(2-ethoxy-2-oxoethyl)-2-methylimidazole-4-carboxylate
CID 103544847
2-(2-methyl-4-oxoquinazolin-3-yl)acetate
CID 6971388
ethyl 3-[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl]-2,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 42885121
ethyl 4,5-dimethyl-2-[[2-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]thiophene-3-carboxylate
CID 28690845
ethyl 2-[[2-(6-ethyl-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 28692313
ethyl 2-[2-methyl-6-oxo-4,5-di(propan-2-yl)pyrimidin-1-yl]acetate
CID 70301496
ethyl 5-(difluoromethyl)-3-ethyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 118011094
ethyl 5-amino-2-methyl-1-[2-(1,3-thiazol-4-yl)ethyl]imidazole-4-carboxylate
CID 63824459

Frequently Asked Questions

What is the IUPAC name of 2-(7-ethoxycarbonyl-2,5-dimethyl-4-oxothieno[3,4-d]pyrimidin-3-yl)acetate?
The IUPAC name of 2-(7-ethoxycarbonyl-2,5-dimethyl-4-oxothieno[3,4-d]pyrimidin-3-yl)acetate (CID 5146446) is 2-(7-ethoxycarbonyl-2,5-dimethyl-4-oxothieno[3,4-d]pyrimidin-3-yl)acetate.
What is the SMILES notation for 2-(7-ethoxycarbonyl-2,5-dimethyl-4-oxothieno[3,4-d]pyrimidin-3-yl)acetate?
The canonical SMILES for 2-(7-ethoxycarbonyl-2,5-dimethyl-4-oxothieno[3,4-d]pyrimidin-3-yl)acetate is CCOC(=O)c1sc(C)c2c(=O)n(CC(=O)[O-])c(C)nc12.
What is the InChIKey of 2-(7-ethoxycarbonyl-2,5-dimethyl-4-oxothieno[3,4-d]pyrimidin-3-yl)acetate?
The InChIKey is QXACUZPJEGUFLU-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H14N2O5S/c1-4-20-13(19)11-10-9(6(2)21-11)12(18)15(5-8(16)17)7(3)14-10/h4-5H2,1-3H3,(H,16,17)/p-1.
What are the key properties of 2-(7-ethoxycarbonyl-2,5-dimethyl-4-oxothieno[3,4-d]pyrimidin-3-yl)acetate?
2-(7-ethoxycarbonyl-2,5-dimethyl-4-oxothieno[3,4-d]pyrimidin-3-yl)acetate has a molecular weight of 309.32 g/mol, XLogP of 0.00, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-ethoxycarbonyl-2,5-dimethyl-4-oxothieno[3,4-d]pyrimidin-3-yl)acetate is sourced from PubChem (CID 5146446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).