ethyl 5-[[benzyl(methyl)amino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate

C18H19N3O3S — CID 59652342

IUPACethyl 5-[[benzyl(methyl)amino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nc2scc(CN(C)Cc3ccccc3)c2c(=O)[nH]1
InChIInChI=1S/C18H19N3O3S/c1-3-24-18(23)15-19-16(22)14-13(11-25-17(14)20-15)10-21(2)9-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3,(H,19,20,22)
InChIKeyFXYIGVFQMMCIQZ-UHFFFAOYSA-N
MW357.44 g/mol
LogP2.79
Rot. Bonds6

About ethyl 5-[[benzyl(methyl)amino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate

ethyl 5-[[benzyl(methyl)amino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate (PubChem CID 59652342) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is ethyl 5-[[benzyl(methyl)amino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[benzyl(methyl)amino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate
PubChem CID59652342
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Nameethyl 5-[[benzyl(methyl)amino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nc2scc(CN(C)Cc3ccccc3)c2c(=O)[nH]1
InChIInChI=1S/C18H19N3O3S/c1-3-24-18(23)15-19-16(22)14-13(11-25-17(14)20-15)10-21(2)9-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3,(H,19,20,22)
InChIKeyFXYIGVFQMMCIQZ-UHFFFAOYSA-N
XLogP2.79
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-(hydroxymethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate
CID 58103676
ethyl 5-[(4-fluorophenyl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate
CID 59652216
2-ethoxycarbonyl-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxylic acid
CID 59652388
ethyl 5-benzyl-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate
CID 59298640
ethyl 5-[[4-(2-ethoxy-2-oxoethyl)phenoxy]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate
CID 69248418
ethyl 5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate
CID 59298610
ethyl 4-[[4-oxo-2-(2-phenylethylcarbamoyl)-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate
CID 59652144
4-oxo-5-(phenylmethoxymethyl)-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid
CID 69378662
5-(benzylsulfanylmethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid
CID 141129854
ethyl 2-[2-(1-ethoxyethenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]acetate
CID 70299653
2-[[benzyl(methyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2468088
ethyl 4-[[4-oxo-2-(3-pyridin-3-ylpropanoyl)-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate
CID 162138382

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[benzyl(methyl)amino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate?
The IUPAC name of ethyl 5-[[benzyl(methyl)amino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate (CID 59652342) is ethyl 5-[[benzyl(methyl)amino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 5-[[benzyl(methyl)amino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate?
The canonical SMILES for ethyl 5-[[benzyl(methyl)amino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate is CCOC(=O)c1nc2scc(CN(C)Cc3ccccc3)c2c(=O)[nH]1.
What is the InChIKey of ethyl 5-[[benzyl(methyl)amino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate?
The InChIKey is FXYIGVFQMMCIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-3-24-18(23)15-19-16(22)14-13(11-25-17(14)20-15)10-21(2)9-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3,(H,19,20,22).
What are the key properties of ethyl 5-[[benzyl(methyl)amino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate?
ethyl 5-[[benzyl(methyl)amino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate has a molecular weight of 357.44 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[benzyl(methyl)amino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate is sourced from PubChem (CID 59652342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).