1-(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylic acid

C16H19N3O4S — CID 122052375

IUPAC1-(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCCOC(=O)c1sc2ncnc(N3CCC(C)(C(=O)O)C3)c2c1C
InChIInChI=1S/C16H19N3O4S/c1-4-23-14(20)11-9(2)10-12(17-8-18-13(10)24-11)19-6-5-16(3,7-19)15(21)22/h8H,4-7H2,1-3H3,(H,21,22)
InChIKeyYMYMCDPTAFVABI-UHFFFAOYSA-N
MW349.41 g/mol
LogP2.48
Rot. Bonds4

About 1-(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylic acid

1-(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122052375) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is 1-(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122052375
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Name1-(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCCOC(=O)c1sc2ncnc(N3CCC(C)(C(=O)O)C3)c2c1C
InChIInChI=1S/C16H19N3O4S/c1-4-23-14(20)11-9(2)10-12(17-8-18-13(10)24-11)19-6-5-16(3,7-19)15(21)22/h8H,4-7H2,1-3H3,(H,21,22)
InChIKeyYMYMCDPTAFVABI-UHFFFAOYSA-N
XLogP2.48
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 138031352
ethyl 4-(4-ethoxypiperidin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 133271332
ethyl 4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 47807330
ethyl 5-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 17422041
ethyl 5-methyl-4-(3-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 4293981
ethyl 4-(4-benzoylpiperidin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 26035246
ethyl 4-[4-(adamantane-1-carbonyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 55485333
ethyl 5-methyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 24651537
ethyl 4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 133344469
ethyl 4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 133298043
ethyl 5-methyl-4-[4-[[(2R)-3-methylbutan-2-yl]carbamoyl]piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 97029215
ethyl 4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 46443859

Frequently Asked Questions

What is the IUPAC name of 1-(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylic acid (CID 122052375) is 1-(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylic acid is CCOC(=O)c1sc2ncnc(N3CCC(C)(C(=O)O)C3)c2c1C.
What is the InChIKey of 1-(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is YMYMCDPTAFVABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-4-23-14(20)11-9(2)10-12(17-8-18-13(10)24-11)19-6-5-16(3,7-19)15(21)22/h8H,4-7H2,1-3H3,(H,21,22).
What are the key properties of 1-(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylic acid?
1-(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 349.41 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122052375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).