ethyl 5-methyl-4-oxo-2-(pyrrolidin-1-ylmethyl)-4aH-thieno[2,3-d]pyrimidine-6-carboxylate

C15H19N3O3S — CID 78274386

IUPACethyl 5-methyl-4-oxo-2-(pyrrolidin-1-ylmethyl)-4aH-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)C2C(=O)N=C(CN3CCCC3)N=C2S1
InChIInChI=1S/C15H19N3O3S/c1-3-21-15(20)12-9(2)11-13(19)16-10(17-14(11)22-12)8-18-6-4-5-7-18/h11H,3-8H2,1-2H3
InChIKeySOFBMZUGZMRAHK-UHFFFAOYSA-N
MW321.40 g/mol
LogP1.62
Rot. Bonds4

About ethyl 5-methyl-4-oxo-2-(pyrrolidin-1-ylmethyl)-4aH-thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 5-methyl-4-oxo-2-(pyrrolidin-1-ylmethyl)-4aH-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 78274386) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is ethyl 5-methyl-4-oxo-2-(pyrrolidin-1-ylmethyl)-4aH-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-4-oxo-2-(pyrrolidin-1-ylmethyl)-4aH-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID78274386
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Nameethyl 5-methyl-4-oxo-2-(pyrrolidin-1-ylmethyl)-4aH-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)C2C(=O)N=C(CN3CCCC3)N=C2S1
InChIInChI=1S/C15H19N3O3S/c1-3-21-15(20)12-9(2)11-13(19)16-10(17-14(11)22-12)8-18-6-4-5-7-18/h11H,3-8H2,1-2H3
InChIKeySOFBMZUGZMRAHK-UHFFFAOYSA-N
XLogP1.62
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 5-methyl-4-oxo-2-(pyrrolidin-1-ylmethyl)-4aH-thieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

2-[(6-ethoxycarbonyl-5-methyl-4-oxo-4aH-thieno[2,3-d]pyrimidin-2-yl)methylsulfonyl]acetic acid
CID 78258304
2-[(4-methylpiperazin-1-yl)methyl]-5,6,7,8-tetrahydro-4aH-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 73326982
5,6-dimethyl-2-(sulfanylmethyl)-4aH-thieno[2,3-d]pyrimidin-4-one
CID 78272115
ethyl (4R)-2-oxo-6-(pyrrolidin-1-ylmethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 29047245
ethyl 9-cyano-3-methyl-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepine-2-carboxylate
CID 139915532
ethyl 4-bromo-1-methyl-3-(pyrrolidin-1-ylmethyl)pyrazole-5-carboxylate
CID 162639234
ethyl (4S)-4-(4-methylphenyl)-2-oxo-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51604736
ethyl 4-(3,4-difluorophenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366314
ethyl 2-oxo-6-(piperidin-1-ylmethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46276919
ethyl 2-(azocan-1-yl)acetate
CID 25219274
ethyl 4-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]piperazine-1-carboxylate
CID 91796041
diethyl 3-methyl-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyridine-2,8-dicarboxylate
CID 139915584

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-4-oxo-2-(pyrrolidin-1-ylmethyl)-4aH-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-methyl-4-oxo-2-(pyrrolidin-1-ylmethyl)-4aH-thieno[2,3-d]pyrimidine-6-carboxylate (CID 78274386) is ethyl 5-methyl-4-oxo-2-(pyrrolidin-1-ylmethyl)-4aH-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-methyl-4-oxo-2-(pyrrolidin-1-ylmethyl)-4aH-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-methyl-4-oxo-2-(pyrrolidin-1-ylmethyl)-4aH-thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)C2C(=O)N=C(CN3CCCC3)N=C2S1.
What is the InChIKey of ethyl 5-methyl-4-oxo-2-(pyrrolidin-1-ylmethyl)-4aH-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is SOFBMZUGZMRAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3S/c1-3-21-15(20)12-9(2)11-13(19)16-10(17-14(11)22-12)8-18-6-4-5-7-18/h11H,3-8H2,1-2H3.
What are the key properties of ethyl 5-methyl-4-oxo-2-(pyrrolidin-1-ylmethyl)-4aH-thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 5-methyl-4-oxo-2-(pyrrolidin-1-ylmethyl)-4aH-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 321.40 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-4-oxo-2-(pyrrolidin-1-ylmethyl)-4aH-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 78274386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).